Showing Compound 1-Heptanol (FDB008053)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:54 UTC

Update date

2025-11-18 23:06:20 UTC

Primary ID

FDB008053

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Heptanol

Description

1-Heptanol, also known as heptan-1-ol or heptyl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1-Heptanol is a hydrophobic molecule, poorly miscible in water, but fairly miscible in organic solvents. Thus, 1-heptanol is considered to be a fatty alcohol lipid molecule. 1-Heptanol is a primary alcohol with a seven-carbon chain and the structural formula of CH3(CH2)6OH. It is a clear colorless liquid that is very slightly soluble in water, but miscible with ether and ethanol. 1-Heptanol is found in alcoholic beverages, in a few essential oils (Rosa rugosa), in plum and plum brandy, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple. 1-Heptanol has a pleasant smell and is used in cosmetics for its fragrance.

CAS Number

111-70-6

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
1-Hydroxy heptane	ChEBI
Alcohol C-7	ChEBI
Enanthic alcohol	ChEBI
Enanthyl alcohol	ChEBI
FEMA 2548	ChEBI
Gentanol	ChEBI
Heptan-1-ol	ChEBI
Heptane-1-ol	ChEBI
Heptanol	ChEBI
Heptyl alcohol	ChEBI
Hydroxy heptane	ChEBI
N-Heptan-1-ol	ChEBI
N-Heptanol	ChEBI
N-Heptanol-1	ChEBI
N-Heptyl alcohol	ChEBI
Alcohol, heptyl	MeSH
1 Heptanol	MeSH
N Heptanol	MeSH
Heptyl alcohol, 8ci	HMDB
1-Heptanol	MeSH
Heptyl alcohol, 8CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	2.32 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.14	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	35.94 m³·mol⁻¹	ChemAxon
Polarizability	15.33 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

Chemical Formula

C7H16O

IUPAC name

heptan-1-ol

InChI Identifier

InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

InChI Key

BBMCTIGTTCKYKF-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCO

Average Molecular Weight

116.2013

Monoisotopic Molecular Weight

116.120115134

Classification

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000122 )
a small molecule (CPD-9057 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Poaceae

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.35%; H 13.88%; O 13.77%	DFC
Melting Point	Fp -34.1°	DFC
Boiling Point	Bp15 78-79°	DFC
Experimental Water Solubility	1.67 mg/mL at 25 oC	YALKOWSKY,SH & HE,Y (2003)
Experimental logP	2.62	SANGSTER (1994)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.82	DFC
Refractive Index	n20D 1.4241	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9000000000-813bf5bdd7bd19f566f9	2015-03-01	View Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-93440ca41816ed93e8b5	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-d5f79579e8c1fb0a32e5	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0002-9200000000-b7cf5d50ed7cd0f902e2	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-7ad1437199575e596cd7	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0abc-9000000000-ceab83b0d081a68b9a5f	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-006t-9000000000-a85a7669aa0611f3ad11	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-9bf66315002a7c811643	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-89db7fcf8c9317d5c811	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-93440ca41816ed93e8b5	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-d5f79579e8c1fb0a32e5	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0002-9200000000-b7cf5d50ed7cd0f902e2	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-7ad1437199575e596cd7	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0abc-9000000000-ceab83b0d081a68b9a5f	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-006t-9000000000-a85a7669aa0611f3ad11	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-9bf66315002a7c811643	Spectrum
GC-MS	1-Heptanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-89db7fcf8c9317d5c811	Spectrum
Predicted GC-MS	1-Heptanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9000000000-4e9ba43d6b76ef01e98a	Spectrum
Predicted GC-MS	1-Heptanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9300000000-af3585ef94af57c9a5af	Spectrum
Predicted GC-MS	1-Heptanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Heptanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-0a4i-9000000000-8075b68ebef74d198fce	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0a4i-9000000000-b67b36b00354f7b9ba81	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0a4i-9000000000-7706529e417ccd790c09	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0a4i-9000000000-ad42ce666e0e49c948f7	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-052f-9000000000-0468293f2114bb92d838	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-052f-9000000000-dd57216fa973cd4f3311	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0006-9000000000-da7960383106cc4e6fea	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0006-9000000000-c1aa258a02709ec3c839	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0006-9000000000-86df45b61d0e76a31cdb	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0006-9000000000-0afb793cfebb4e917fa8	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0006-9000000000-88eea0f868f922daf93f	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-000f-9000000000-88e18688ec15e3b0121c	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-000f-9000000000-481827de337dd0ba72cc	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-000l-9000000000-e841664fa2de21e068a4	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-000i-9000000000-7643279d4b7f6155c8c7	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-9600000000-fdb7b89adbde443f8a59	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-bbb4489b26abd8785fea	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ea14a8ed4a036aeea67a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-4de6b8b8443185a81d07	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9700000000-ae0bab9e84d3e7f4245c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kn-9000000000-4a8f8f7277aba7c165ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-1a751fc501ad504fc16d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-8c0ffcbb8c531e8ca6ed	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1d3f17789e66dfa508b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-17b499e45ef26c65acab	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

7837

ChEMBL ID

CHEMBL273459

KEGG Compound ID

Not Available

Pubchem Compound ID

8129

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31479

CRC / DFC (Dictionary of Food Compounds) ID

DBM12-Y:DBM12-Y

EAFUS ID

1596

Dr. Duke ID

N-HEPTANOL|HEPTAN-1-OL|HEPTANOL

BIGG ID

Not Available

KNApSAcK ID

C00035700

HET ID

HE4

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

GoodScent ID

SuperScent ID

Wikipedia ID

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
chemical	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
strawberry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peony	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.