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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:20:21 UTC

Update Date

2023-02-21 17:31:18 UTC

HMDB ID

HMDB0094707

Secondary Accession Numbers

HMDB94707

Metabolite Identification

Common Name

2-Propyl-1-pentanol

Description

2-propyl-1-pentanol is classified as a member of the primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 2-propyl-1-pentanol is considered to be a practically insoluble (in water) and an extremely weak acidic compound. 2-propyl-1-pentanol can be found in feces.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

COMPND    HMDB0094707
HETATM    1  C1  UNL     1       3.414  -0.935   0.399  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.988  -1.057  -0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.439   0.348  -0.193  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.004   0.377  -0.706  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.366   1.859  -0.703  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.262   2.326   0.612  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.911  -0.322   0.258  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.317  -0.292  -0.270  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.252  -1.013   0.696  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.017  -1.819   0.110  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.828  -0.005  -0.042  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.357  -0.884   1.513  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.062  -1.517  -1.131  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.436  -1.720   0.542  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.426   0.790   0.820  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.055   0.927  -0.901  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.100   0.015  -1.733  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.349   2.423  -1.364  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.357   2.053  -1.143  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.010   3.269   0.598  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.562  -1.370   0.348  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.929   0.156   1.255  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.311  -0.859  -1.235  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.656   0.742  -0.448  1.00  0.00           H  
HETATM   25  H16 UNL     1      -3.268  -2.101   0.517  1.00  0.00           H  
HETATM   26  H17 UNL     1      -2.853  -0.841   1.717  1.00  0.00           H  
HETATM   27  H18 UNL     1      -4.240  -0.550   0.608  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    7   17
CONECT    5    6   18   19
CONECT    6   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   25   26   27
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₈O

Average Molecular Weight

130.231

Monoisotopic Molecular Weight

130.1357652

IUPAC Name

2-propylpentan-1-ol

Traditional Name

2-propylpentan-1-ol

CAS Registry Number

Not Available

SMILES

CCCC(CO)CCC

InChI Identifier

InChI=1S/C8H18O/c1-3-5-8(7-9)6-4-2/h8-9H,3-7H2,1-2H3

InChI Key

LASHFHLFDRTERB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24130822)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	2.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.41 m³·mol⁻¹	ChemAxon
Polarizability	16.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	128.763	31661259
DarkChem	[M-H]-	125.722	31661259
DeepCCS	[M+H]+	137.281	30932474
DeepCCS	[M-H]-	134.623	30932474
DeepCCS	[M-2H]-	171.072	30932474
DeepCCS	[M+Na]+	146.11	30932474
AllCCS	[M+H]+	133.7	32859911
AllCCS	[M+H-H2O]+	129.5	32859911
AllCCS	[M+NH4]+	137.5	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	136.5	32859911
AllCCS	[M+Na-2H]-	139.3	32859911
AllCCS	[M+HCOO]-	142.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propyl-1-pentanol	CCCC(CO)CCC	1493.6	Standard polar	33892256
2-Propyl-1-pentanol	CCCC(CO)CCC	1022.3	Standard non polar	33892256
2-Propyl-1-pentanol	CCCC(CO)CCC	1015.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Propyl-1-pentanol,1TMS,isomer #1	CCCC(CCC)CO[Si](C)(C)C	1097.6	Semi standard non polar	33892256
2-Propyl-1-pentanol,1TBDMS,isomer #1	CCCC(CCC)CO[Si](C)(C)C(C)(C)C	1290.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0035-9200000000-f7d643a1bf92d248c290	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propyl-1-pentanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fgc-9500000000-e7c4b5f9914002780914	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 10V, Negative-QTOF	splash10-004i-1900000000-78b198508a7cf8c1c2a8	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 20V, Negative-QTOF	splash10-004j-5900000000-9c6f3a6980d39e562bfd	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 40V, Negative-QTOF	splash10-0002-9000000000-47e39f78761d02e8fe70	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 10V, Positive-QTOF	splash10-01q9-0900000000-13e79d17fd67090fb1ab	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 20V, Positive-QTOF	splash10-03di-2900000000-c16f09dbd79917139bf6	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 40V, Positive-QTOF	splash10-00kf-9100000000-1972282ab6a87065c014	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 10V, Positive-QTOF	splash10-00di-9100000000-9a42af2c5a01766949c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 20V, Positive-QTOF	splash10-006x-9000000000-3bc011e33352cdc5485e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 40V, Positive-QTOF	splash10-0006-9000000000-b3e9c82a4418acefa0c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 10V, Negative-QTOF	splash10-004i-0900000000-aaa4ad827ef171a5b04a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 20V, Negative-QTOF	splash10-08i1-2900000000-162915dd8a2f830c3bfb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propyl-1-pentanol 40V, Negative-QTOF	splash10-05mt-9200000000-d8c7feb67bf8f7234854	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Propyl-1-pentanol (HMDB0094707)

MOL for HMDB0094707 (2-Propyl-1-pentanol)

3D MOL for HMDB0094707 (2-Propyl-1-pentanol)

3D SDF for HMDB0094707 (2-Propyl-1-pentanol)

3D-SDF for HMDB0094707 (2-Propyl-1-pentanol)

PDB for HMDB0094707 (2-Propyl-1-pentanol)

3D PDB for HMDB0094707 (2-Propyl-1-pentanol)

SMILES for HMDB0094707 (2-Propyl-1-pentanol)

INCHI for HMDB0094707 (2-Propyl-1-pentanol)

Structure for HMDB0094707 (2-Propyl-1-pentanol)

3D Structure for HMDB0094707 (2-Propyl-1-pentanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra