ChemFOnt: Showing chemical card for trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol (CFc000013657)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:06 UTC

Chemfont ID

CFc000013657

Molecule Identification

Common Name

trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol

Definition

trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-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

Not Available

Chemical Formula

C₁₂H₂₂O

Average Molecular Weight

182.3025

Monoisotopic Molecular Weight

182.167065326

IUPAC Name

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

Traditional Name

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

CAS Registry Number

479547-57-4

SMILES

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

InChI Identifier

InChI=1S/C12H22O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,9,13H,6,8H2,1-5H3/b11-9+

InChI Key

BPIALUCKEZWHIF-PKNBQFBNSA-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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Fruity

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032542)

Source

Endogenous

Endogenous (HMDB: HMDB0032542)

Animal

Animal (HMDB: HMDB0032542)

Exogenous

Food

Food (HMDB: HMDB0032542)

Exogenous (HMDB: HMDB0032542)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032542)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032542)

Lipid metabolism pathway (HMDB: HMDB0032542)

Cellular process

Cell signaling (HMDB: HMDB0032542)

Biochemical process

Lipid transport (HMDB: HMDB0032542)

Role

Biological role

Energy source (HMDB: HMDB0032542)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032542)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	18	ChemAxon
pKa (Strongest Basic)	-1.5	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	60.24 m³·mol⁻¹	ChemAxon
Polarizability	23.18 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

HMDB0032542

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010418

KNApSAcK ID

Not Available

Chemspider ID

10725082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21972054

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-2,4,8-Trimethyl-3,7-nona-dien-2-ol (CFc000013657)

MOL for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D MOL for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D SDF for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D-SDF for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

PDB for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D PDB for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

SMILES for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

INCHI for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

Structure for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)

3D Structure for CFc000013657 (trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol)