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Showing metabocard for 2-Butanol (HMDB0011469)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-12-23 16:50:59 UTC
Update Date2023-02-21 17:17:28 UTC
HMDB IDHMDB0011469
Secondary Accession Numbers
  • HMDB11469
Metabolite Identification
Common Name2-Butanol
Description2-Butanol, also known as 2-butyl alcohol or 2-hydroxybutane, 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). 2-Butanol is an odorless tasting compound. Based on a literature review very few articles have been published on 2-Butanol.
Structure
Data?1676999848
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011469 (2-Butanol)

  Mrv1652305261923532D          

  5  4  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0011469 (2-Butanol)

HMDB0011469
     RDKit          3D
2-Butanol
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.9701    0.2475   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -0.2414    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.0300   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.5664    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.3229   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    1.1775    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    0.5414   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.5075    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -1.3156    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.2720    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.5625   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    0.2715    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.9052    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.4387   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.7346   -0.3540 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0011469 (2-Butanol)

  Mrv1652305261923532D          

  5  4  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011469

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

> <INCHI_KEY>
BTANRVKWQNVYAZ-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.073301050575438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-ol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7773283056666666

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68625361490547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6238326688403468

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
21.9527

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0011469 (2-Butanol)

HMDB0011469
     RDKit          3D
2-Butanol
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.9701    0.2475   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -0.2414    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.0300   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.5664    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.3229   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    1.1775    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    0.5414   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.5075    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -1.3156    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.2720    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.5625   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    0.2715    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.9052    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.4387   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.7346   -0.3540 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0011469 (2-Butanol)

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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    5    1    4                                                  
CONECT    3    4                                                            
CONECT    4    2    3                                                       
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0011469 (2-Butanol)

COMPND    HMDB0011469
HETATM    1  C1  UNL     1       1.970   0.247  -0.083  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.661  -0.241   0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.485  -0.030  -0.507  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.734  -0.566   0.165  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.610   1.323  -0.787  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.246   1.178   0.474  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.930   0.541  -1.149  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.796  -0.507   0.041  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.774  -1.316   0.708  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.371   0.272   1.410  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.357  -0.563  -1.455  1.00  0.00           H  
HETATM   12  H7  UNL     1      -2.470   0.272   0.251  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.543  -0.905   1.204  1.00  0.00           H  
HETATM   14  H9  UNL     1      -2.146  -1.439  -0.374  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.402   1.735  -0.354  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    5   11
CONECT    4   12   13   14
CONECT    5   15
END
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SMILES for HMDB0011469 (2-Butanol)

CCC(C)O
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INCHI for HMDB0011469 (2-Butanol)

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC4H10O
Average Molecular Weight74.1216
Monoisotopic Molecular Weight74.073164942
IUPAC Namebutan-2-ol
Traditional Name2-butanol
CAS Registry Number78-92-2
SMILES
CCC(C)O
InChI Identifier
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
InChI KeyBTANRVKWQNVYAZ-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 locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-114.7 °CNot Available
Boiling Point99.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility181 mg/mL at 25 °CNot Available
LogP0.61HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
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)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Associated Disorders and Diseases
Disease References
Alcoholism
  1. Jones AW, Lund M, Andersson E: Drinking drivers in Sweden who consume denatured alcohol preparations: an analytical-toxicological study. J Anal Toxicol. 1989 Jul-Aug;13(4):199-203. [PubMed:2779169 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016802
KNApSAcK IDC00053987
Chemspider ID6320
KEGG Compound IDNot Available
BioCyc IDCPD-326
BiGG IDNot Available
Wikipedia Link2-butanol
METLIN IDNot Available
PubChem Compound6568
PDB IDNot Available
ChEBI ID35687
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available