ChemFOnt: Showing chemical card for (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol (CFc000013395)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:45 UTC

Chemfont ID

CFc000013395

Molecule Identification

Common Name

(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol

Definition

(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3E)-4,8-Dimethyl-3,7-nonadien-2-ol	HMDB
4,8-Dimethyl-3,7-nonadien-2-ol	HMDB
4,8-Dimethylnona-3,7-dien-2-ol	HMDB

Chemical Formula

C₁₁H₂₀O

Average Molecular Weight

168.2759

Monoisotopic Molecular Weight

168.151415262

IUPAC Name

(3E)-4,8-dimethylnona-3,7-dien-2-ol

Traditional Name

(3E)-4,8-dimethylnona-3,7-dien-2-ol

CAS Registry Number

67845-50-5

SMILES

CC(O)\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8+

InChI Key

NYPOJSCNHYUZRG-CSKARUKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032238)

Source

Endogenous

Endogenous (HMDB: HMDB0032238)

Animal

Animal (HMDB: HMDB0032238)

Exogenous

Food

Food (HMDB: HMDB0032238)

Exogenous (HMDB: HMDB0032238)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032238)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032238)

Lipid metabolism pathway (HMDB: HMDB0032238)

Cellular process

Cell signaling (HMDB: HMDB0032238)

Biochemical process

Lipid transport (HMDB: HMDB0032238)

Role

Biological role

Energy source (HMDB: HMDB0032238)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032238)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	3.22	ALOGPS
logP	2.92	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	17.16	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	55.6 m³·mol⁻¹	ChemAxon
Polarizability	21.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032238

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009321

KNApSAcK ID

Not Available

Chemspider ID

4517762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365818

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol (CFc000013395)

MOL for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

3D MOL for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

3D SDF for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

3D-SDF for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

PDB for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

3D PDB for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

SMILES for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

INCHI for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

Structure for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)

3D Structure for CFc000013395 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-ol)