ChemFOnt: Showing chemical card for (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate (CFc000282740)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:22 UTC

Chemfont ID

CFc000282740

Molecule Identification

Common Name

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

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,8-Dimethyl-3,7-nonadien-2-ol acetic acid	Generator
(+/-)-trans- and cis-4,8-dimethyl-3,7-nonadien-2-yl acetic acid	Generator

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.317

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

4,8-dimethylnona-3,7-dien-2-yl acetate

Traditional Name

4,8-dimethylnona-3,7-dien-2-yl acetate

CAS Registry Number

91418-25-6

SMILES

CC(OC(C)=O)C=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3

InChI Key

AZPPBYINNXLPQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Monoterpenoid
Acyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0303224)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	4.41	ALOGPS
logP	3.36	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.75 m³·mol⁻¹	ChemAxon
Polarizability	25.21 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

HMDB0303224

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009325

KNApSAcK ID

Not Available

Chemspider ID

23353596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

549546

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-yl acetate (CFc000282740)

MOL for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D MOL for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D SDF for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D-SDF for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

PDB for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D PDB for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

SMILES for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

INCHI for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

Structure for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D Structure for CFc000282740 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)