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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

2012-09-11 17:43:39 UTC

Update Date

2023-02-21 17:20:40 UTC

HMDB ID

HMDB0031493

Secondary Accession Numbers

HMDB31493

Metabolite Identification

Common Name

3-Hexanol

Description

3-Hexanol, also known as fema 3351 or 3-hexyl alcohol, 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). 3-Hexanol is an alcoholic, ether, and medicinal tasting compound. 3-Hexanol is found, on average, in the highest concentration within safflowers. 3-Hexanol has also been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hexyl alcohol	ChEBI
Ethyl propyl carbinol	ChEBI
FEMA 3351	ChEBI

Chemical Formula

C₆H₁₄O

Average Molecular Weight

102.1748

Monoisotopic Molecular Weight

102.10446507

IUPAC Name

hexan-3-ol

Traditional Name

3-hexanol

CAS Registry Number

623-37-0

SMILES

CCCC(O)CC

InChI Identifier

InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3

InChI Key

ZOCHHNOQQHDWHG-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).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Cellular substructure

Extracellular (HMDB: HMDB0031493)
Cytoplasm (HMDB: HMDB0031493)

Source

Exogenous

Food

Food (HMDB: HMDB0031493)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Vegetable

Fruit vegetable

Exogenous (HMDB: HMDB0031493)

Endogenous

Endogenous (HMDB: HMDB0031493)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031493)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	133.00 to 135.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.1 mg/mL at 25 °C	Not Available
LogP	1.65	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.4 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.74	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	18.35	ChemAxon
pKa (Strongest Basic)	-1.3	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	3	ChemAxon
Refractivity	31.08 m³·mol⁻¹	ChemAxon
Polarizability	12.99 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]+	121.143	31661259
DarkChem	[M-H]-	117.071	31661259
DeepCCS	[M+H]+	129.666	30932474
DeepCCS	[M-H]-	127.442	30932474
DeepCCS	[M-2H]-	163.384	30932474
DeepCCS	[M+Na]+	137.897	30932474
AllCCS	[M+H]+	127.5	32859911
AllCCS	[M+H-H2O]+	123.1	32859911
AllCCS	[M+NH4]+	131.6	32859911
AllCCS	[M+Na]+	132.8	32859911
AllCCS	[M-H]-	130.7	32859911
AllCCS	[M+Na-2H]-	134.6	32859911
AllCCS	[M+HCOO]-	138.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hexanol	CCCC(O)CC	1212.2	Standard polar	33892256
3-Hexanol	CCCC(O)CC	777.7	Standard non polar	33892256
3-Hexanol	CCCC(O)CC	794.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hexanol,1TMS,isomer #1	CCCC(CC)O[Si](C)(C)C	921.0	Semi standard non polar	33892256
3-Hexanol,1TBDMS,isomer #1	CCCC(CC)O[Si](C)(C)C(C)(C)C	1113.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-2649be476961c87c5ec2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Hexanol CI-B (Non-derivatized)	splash10-000i-9000000000-ba9387d82c25cb627fbe	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-fd2c0700401040f6c65c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-2649be476961c87c5ec2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Hexanol CI-B (Non-derivatized)	splash10-000i-9000000000-ba9387d82c25cb627fbe	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-fd2c0700401040f6c65c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-47e1d88ee549d0735dfb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexanol GC-MS (1 TMS) - 70eV, Positive	splash10-05j4-9500000000-faaaebf788e7129ad7dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9000000000-30f3167e160ae6cc155c	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 10V, Positive-QTOF	splash10-0f79-9600000000-d0789e191409bf55fb55	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 20V, Positive-QTOF	splash10-0f79-9300000000-f3ca4e659cb25b4be05f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 40V, Positive-QTOF	splash10-0006-9000000000-4b743f6e1f847dc7280e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 10V, Negative-QTOF	splash10-0udi-2900000000-7d94962897960415e3a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 20V, Negative-QTOF	splash10-0udi-7900000000-ae8c3c4bb1447f5ae76c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 40V, Negative-QTOF	splash10-0k9f-9000000000-db195603fb6ce4ad10f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 10V, Positive-QTOF	splash10-0006-9100000000-6a1f555599559bfc2133	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 20V, Positive-QTOF	splash10-0006-9000000000-0418cfefb66d42f56669	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 40V, Positive-QTOF	splash10-0006-9000000000-7c36e71abe1816d95c02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 10V, Negative-QTOF	splash10-0udi-3900000000-7713365fd30b9c595ddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 20V, Negative-QTOF	splash10-0a4i-9100000000-1055fe40727650c895cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexanol 40V, Negative-QTOF	splash10-0a4r-9000000000-072d9af670ac76b56a8a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

Cytoplasm
Extracellular

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008073

KNApSAcK ID

C00055659

Chemspider ID

11678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-hexanol

METLIN ID

Not Available

PubChem Compound

12178

PDB ID

Not Available

ChEBI ID

88653

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Hexanol (HMDB0031493)

MOL for HMDB0031493 (3-Hexanol)

3D MOL for HMDB0031493 (3-Hexanol)

3D SDF for HMDB0031493 (3-Hexanol)

3D-SDF for HMDB0031493 (3-Hexanol)

PDB for HMDB0031493 (3-Hexanol)

3D PDB for HMDB0031493 (3-Hexanol)

SMILES for HMDB0031493 (3-Hexanol)

INCHI for HMDB0031493 (3-Hexanol)

Structure for HMDB0031493 (3-Hexanol)

3D Structure for HMDB0031493 (3-Hexanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra