Showing Compound (Z)-4-Hepten-1-ol (FDB003479)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:49 UTC

Update date

2015-07-20 21:55:34 UTC

Primary ID

FDB003479

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(Z)-4-Hepten-1-ol

Description

(Z)-4-Hepten-1-ol 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. Thus, (Z)-4-hepten-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (Z)-4-Hepten-1-ol.

CAS Number

6191-71-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(4Z)-4-Hepten-1-ol	HMDB
(Z)-Hept-4-en-1-ol	HMDB
cis-4-Hepten-1-ol	HMDB
cis-Hept-4-enol	HMDB
FEMA 3841	HMDB
(Z)-4-Hepten-1-ol	biospider
4-Hepten-1-ol, (4Z)-	biospider
4-Hepten-1-ol, (Z)-	biospider
4-Hepten-1-ol, cis-	biospider
cis-4-hepten-1-ol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4.6 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.78	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	16.96	ChemAxon
pKa (Strongest Basic)	-1.9	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	4	ChemAxon
Refractivity	37.05 m³·mol⁻¹	ChemAxon
Polarizability	14.28 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

C7H14O

IUPAC name

(4Z)-hept-4-en-1-ol

InChI Identifier

InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3-

InChI Key

CUKAXHVLXKIPKF-ARJAWSKDSA-N

Isomeric SMILES

CC\C=C/CCCO

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	Not Available
Boiling Point	Bp20 84-86°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d25 0.85	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(Z)-4-Hepten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kf-9000000000-5f0b089ab3d9b17c874c	Spectrum
Predicted GC-MS	(Z)-4-Hepten-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9300000000-9b3a43a0c3157b73edae	Spectrum
Predicted GC-MS	(Z)-4-Hepten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-9600000000-5ebabbce69fa179cf481	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9100000000-9da4cc1b7cf566350e83	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5c6cd219ca768307a65a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-147995100faf4fbe0668	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9700000000-779417137bbbc1173d11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-b3bbf24571cd907c1e71	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-87ba7764343ecec4c93f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-9800000000-b6b4c7ea1f0abf188c79	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-8397b2f94d20a68b102f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0apl-9000000000-5fab0f12e5bc502ec867	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9000000000-386a2a37c07e2a300972	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-f1bac7c875ed599ff4b8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4519030

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5367536

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31405

CRC / DFC (Dictionary of Food Compounds) ID

CZC26-I:CZC28-K

EAFUS ID

1587

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1028261

SuperScent ID

Not Available

Wikipedia ID

Not Available

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
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.