Cannabis Compound Database: Showing Compound Card for 1-Heptanol (CDB000678)

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Record Information

Version

1.0

Created at

2020-03-19 00:50:42 UTC

Updated at

2020-12-07 19:07:40 UTC

CannabisDB ID

CDB000678

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common 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 also been detected as a volatile component of cannabis plant samples (PMID: 26657499 ). 1-Heptanol has a pleasant smell and is used in cosmetics for its fragrance.

Structure

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

Synonyms

Value	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

Chemical Formula

C₇H₁₆O

Average Molecular Weight

116.2

Monoisotopic Molecular Weight

116.1201

IUPAC Name

heptan-1-ol

Traditional Name

heptanol

CAS Registry Number

111-70-6

SMILES

CCCCCCCO

InChI Identifier

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

InChI Key

BBMCTIGTTCKYKF-UHFFFAOYSA-N

Chemical Taxonomy

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:

Role

Biological role:

Industrial application:

Personal care products:

Perfuming agent

Food and nutrition:

Flavoring agent

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	-34.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.67 mg/mL at 25 °C	Not Available
logP	2.62	Not Available

Predicted Properties

Property	Value	Source
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

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

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008053

KNApSAcK ID

C00035700

Chemspider ID

7837

KEGG Compound ID

Not Available

BioCyc ID

CPD-9057

BiGG ID

Not Available

Wikipedia Link

1-Heptanol

METLIN ID

Not Available

PubChem Compound

8129

PDB ID

HE4

ChEBI ID

43003

References

General References

Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]

Showing Compound Card for 1-Heptanol (CDB000678)

Structure for CDB000678 (1-Heptanol)