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Showing metabocard for 2-Pentanol (HMDB0031599)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:17 UTC
Update Date2023-02-21 17:20:57 UTC
HMDB IDHMDB0031599
Secondary Accession Numbers
  • HMDB31599
Metabolite Identification
Common Name2-Pentanol
Description2-Pentanol, also known as 1-methylbutanol or 2-hydroxypentane, belongs to the class of organic compounds known as secondary alcohols. A secondary alcohol that is pentane substituted at position 2 by a hydroxy group. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-Pentanol has been detected, but not quantified, in a few different foods, such as alcoholic beverages, fruits, and milk and milk products.
Structure
Data?1677000057
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031599 (2-Pentanol)


  Mrv1652305261923552D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031599 (2-Pentanol)

HMDB0031599
     RDKit          3D
2-Pentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.0061    0.1463    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.3927   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    0.2213   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1237    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.5437   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4743    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.2415    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -0.3661    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    0.0865    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.1840   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -1.4914   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    1.3287   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.1172   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.3303    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.5494   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.0515    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    1.5798    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.8267    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0031599 (2-Pentanol)


  Mrv1652305261923552D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031599

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
JYVLIDXNZAXMDK-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.021326499440146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-2-ol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.2218969706666662

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.803022107684285

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5727581300988938

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.5537

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031599 (2-Pentanol)

HMDB0031599
     RDKit          3D
2-Pentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.0061    0.1463    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.3927   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    0.2213   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1237    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.5437   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4743    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.2415    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -0.3661    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    0.0865    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.1840   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -1.4914   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    1.3287   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.1172   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.3303    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.5494   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.0515    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    1.5798    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.8267    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0031599 (2-Pentanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031599 (2-Pentanol)

COMPND    HMDB0031599
HETATM    1  C1  UNL     1       2.006   0.146   0.465  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.405  -0.393  -0.788  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.034   0.221  -0.964  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.855  -0.124   0.212  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.204   0.544  -0.070  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.072  -1.474   0.347  1.00  0.00           O  
HETATM    7  H1  UNL     1       1.755   1.241   0.517  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.530  -0.366   1.331  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.111   0.087   0.500  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.002  -0.184  -1.695  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.325  -1.491  -0.687  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.085   1.329  -1.006  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.460  -0.117  -1.888  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.377   0.330   1.119  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.355   0.549  -1.167  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.960  -0.051   0.454  1.00  0.00           H  
HETATM   17  H11 UNL     1      -2.194   1.580   0.341  1.00  0.00           H  
HETATM   18  H12 UNL     1      -0.777  -1.827   1.233  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6   18
END
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SMILES for HMDB0031599 (2-Pentanol)

CCCC(C)O
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INCHI for HMDB0031599 (2-Pentanol)

InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-1-butanolChEBI
1-MethylbutanolChEBI
2-HydroxypentaneChEBI
2-Pentyl alcoholChEBI
alpha-MethylbutanolChEBI
Methyl propyl carbinolChEBI
MethylpropylcarbinolChEBI
N-C3H7CH(OH)CH3ChEBI
Pentanol-2ChEBI
Sec-amyl alcoholChEBI
Sec-N-amyl alcoholChEBI
Sec-pentanolChEBI
Sec-pentyl alcoholChEBI
a-MethylbutanolGenerator
Α-methylbutanolGenerator
(+/-)-2-pentanolChEBI, HMDB
(R)-(-)-2-PentanolHMDB
(S)-(+)-2-PentanolHMDB
FEMA 3316HMDB
Isoamyl alcohol (primary/secondaryHMDB
Isoamyl alcohol, secondaryHMDB
Methyl butanolHMDB, MeSH
Methyl-butanolHMDB
Methylbutan-1-olHMDB
Pentan-2-olHMDB
Potassium t-amylateMeSH, HMDB
t-Amyl alcoholMeSH, HMDB
Tert-amyl alcoholMeSH, HMDB
2-Methyl-2-butanolMeSH, HMDB
2-PentanolChEBI
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Namepentan-2-ol
Traditional Name2-pentanol
CAS Registry Number6032-29-7
SMILES
CCCC(C)O
InChI Identifier
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
InChI KeyJYVLIDXNZAXMDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-73 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility44.6 mg/mL at 25 °CNot Available
LogP1.19Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility59.7 g/LALOGPS
logP1.18ALOGPS
logP1.22ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)17.8ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.55 m³·mol⁻¹ChemAxon
Polarizability11.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.95531661259
DarkChem[M-H]-111.83631661259
DeepCCS[M+H]+127.73330932474
DeepCCS[M-H]-125.82330932474
DeepCCS[M-2H]-161.3430932474
DeepCCS[M+Na]+135.89630932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+119.232859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.44 minutes32390414
Predicted by Siyang on May 30, 202211.7991 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.69 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid40.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1543.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid417.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid138.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid258.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid158.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid446.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid506.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid880.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid335.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1105.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid310.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate448.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA398.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water56.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PentanolCCCC(C)O1078.1Standard polar33892256
2-PentanolCCCC(C)O664.7Standard non polar33892256
2-PentanolCCCC(C)O681.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Pentanol,1TMS,isomer #1CCCC(C)O[Si](C)(C)C854.1Semi standard non polar33892256
2-Pentanol,1TBDMS,isomer #1CCCC(C)O[Si](C)(C)C(C)(C)C1038.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-0a4i-9000000000-19815e3dcbfcbbccaa402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-0002-9000000000-ee11af6c4a561b5c9bbd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-052e-9000000000-f0deb638d3edc45dc66a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-0002-9000000000-0ae80db19f0a4f6f52a02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-0a4i-9000000000-19815e3dcbfcbbccaa402018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-0002-9000000000-ee11af6c4a561b5c9bbd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-052e-9000000000-f0deb638d3edc45dc66a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentanol EI-B (Non-derivatized)splash10-0002-9000000000-0ae80db19f0a4f6f52a02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00bd-9000000000-a3bfc45a4f28beaf892a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentanol GC-MS (1 TMS) - 70eV, Positivesplash10-00fs-9300000000-baaea12ff9e62ed7bf432017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-2b92c1ebfce84d9a189e2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 10V, Positive-QTOFsplash10-00di-9000000000-cc4515b70c83fa4565c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 20V, Positive-QTOFsplash10-00di-9000000000-df91948909c8c4143cb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 40V, Positive-QTOFsplash10-00dl-9000000000-ea6d1efc64a3bd41a96d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 10V, Negative-QTOFsplash10-000i-9000000000-b0aeeb1eafd7d5f3272c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 20V, Negative-QTOFsplash10-00kr-9000000000-bb0d405de9c11645e9242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 40V, Negative-QTOFsplash10-00r6-9000000000-2de1088b9048aeb662d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 10V, Negative-QTOFsplash10-000i-9000000000-dd8f1f11d4928285c04e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 20V, Negative-QTOFsplash10-000i-9000000000-f1a24274609e9756e7f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 40V, Negative-QTOFsplash10-0a4l-9000000000-12883dab736685ea1ad22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 10V, Positive-QTOFsplash10-006x-9000000000-cf94ca13278156b9ade02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 20V, Positive-QTOFsplash10-0006-9000000000-f09a556f6ed79c51a8332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentanol 40V, Positive-QTOFsplash10-0006-9000000000-bf2500ef794fea0a76ad2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011151
KNApSAcK IDC00035493
Chemspider ID21011
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Pentanol
METLIN IDNot Available
PubChem Compound22386
PDB IDNot Available
ChEBI ID77518
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
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  2. Ziadi M, Wathelet JP, Marlier M, Hamdi M, Thonart P: Analysis of volatile compounds produced by 2 strains of Lactococcus lactis isolated from leben (Tunisian fermented milk) using solid-phase microextraction-gas chromatography. J Food Sci. 2008 Aug;73(6):S247-52. [PubMed:19241567 ]
  3. Afzal MI, Boulahya KA, Paris C, Delaunay S, Cailliez-Grimal C: Effect of oxygen on the biosynthesis of flavor compound 3-methylbutanal from leucine catabolism during batch culture in Carnobacterium maltaromaticum LMA 28. J Dairy Sci. 2013 Jan;96(1):352-9. doi: 10.3168/jds.2012-6088. Epub 2012 Nov 22. [PubMed:23182362 ]
  4. Fall PA, Pilet MF, Leduc F, Cardinal M, Duflos G, Guerin C, Joffraud JJ, Leroi F: Sensory and physicochemical evolution of tropical cooked peeled shrimp inoculated by Brochothrix thermosphacta and Lactococcus piscium CNCM I-4031 during storage at 8 degrees C. Int J Food Microbiol. 2012 Jan 16;152(3):82-90. doi: 10.1016/j.ijfoodmicro.2011.07.015. Epub 2011 Jul 23. [PubMed:21835482 ]
  5. Mo X, Xu Y, Fan W: Characterization of aroma compounds in Chinese rice wine Qu by solvent-assisted flavor evaporation and headspace solid-phase microextraction. J Agric Food Chem. 2010 Feb 24;58(4):2462-9. doi: 10.1021/jf903631w. [PubMed:20088505 ]
  6. Holm ES, Schafer A, Skov T, Koch AG, Petersen MA: Identification of chemical markers for the sensory shelf-life of saveloy. Meat Sci. 2012 Feb;90(2):314-22. doi: 10.1016/j.meatsci.2011.07.017. Epub 2011 Jul 30. [PubMed:21856089 ]
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  8. Garcia-Cayuela T, Gomez de Cadinanos LP, Pelaez C, Requena T: Expression in Lactococcus lactis of functional genes related to amino acid catabolism and cheese aroma formation is influenced by branched chain amino acids. Int J Food Microbiol. 2012 Oct 15;159(3):207-13. doi: 10.1016/j.ijfoodmicro.2012.09.002. Epub 2012 Sep 13. [PubMed:23107499 ]
  9. Rowan DD, Hunt MB, Dimouro A, Alspach PA, Weskett R, Volz RK, Gardiner SE, Chagne D: Profiling fruit volatiles in the progeny of a 'Royal Gala' x 'Granny Smith' apple (Malus x domestica) cross. J Agric Food Chem. 2009 Sep 9;57(17):7953-61. doi: 10.1021/jf901678v. [PubMed:19691320 ]
  10. Sun SY, Jiang WG, Zhao YP: Evaluation of different Saccharomyces cerevisiae strains on the profile of volatile compounds and polyphenols in cherry wines. Food Chem. 2011 Jul 15;127(2):547-55. doi: 10.1016/j.foodchem.2011.01.039. Epub 2011 Jan 19. [PubMed:23140699 ]
  11. McGinty D, Scognamiglio J, Letizia CS, Api AM: Fragrance material review on 2-methylbutanol. Food Chem Toxicol. 2010 Jul;48 Suppl 4:S97-101. doi: 10.1016/j.fct.2010.05.039. [PubMed:20659647 ]
  12. Holm ES, Schafer A, Koch AG, Petersen MA: Investigation of spoilage in saveloy samples inoculated with four potential spoilage bacteria. Meat Sci. 2013 Mar;93(3):687-95. doi: 10.1016/j.meatsci.2012.11.016. Epub 2012 Nov 16. [PubMed:23261532 ]
  13. Andrade MA, Cordoba JJ, Casado EM, Cordoba MG, Rodriguez M: Effect of selected strains of Debaryomyces hansenii on the volatile compound production of dry fermented sausage "salchichon". Meat Sci. 2010 Jun;85(2):256-64. doi: 10.1016/j.meatsci.2010.01.009. Epub 2010 Jan 14. [PubMed:20374895 ]
  14. Van Lancker F, Adams A, Delmulle B, De Saeger S, Moretti A, Van Peteghem C, De Kimpe N: Use of headspace SPME-GC-MS for the analysis of the volatiles produced by indoor molds grown on different substrates. J Environ Monit. 2008 Oct;10(10):1127-33. doi: 10.1039/b808608g. [PubMed:18843388 ]
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