ContaminantDB: RHODINYL ACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:25:06 UTC

Update Date

2016-11-09 01:09:55 UTC

Accession Number

CHEM007398

Identification

Common Name

RHODINYL ACETATE

Class

Small Molecule

Description

Rhodinyl acetate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Rhodinyl acetic acid	Generator
3,7-Dimethyl-7-octen-1-yl acetate	HMDB
3,7-Dimethyl-7-octen-1-yl ethanoate	HMDB
7-Octen-1-ol, 3,7-dimethyl-, 1-acetate	HMDB
7-Octen-1-ol, 3,7-dimethyl-, acetate	HMDB
alpha-Citronellyl acetate	HMDB
FEMA 2981	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Mass

198.302 g/mol

Monoisotopic Mass

198.162 g/mol

CAS Registry Number

141-11-7

IUPAC Name

3,7-dimethyloct-7-en-1-yl acetate

Traditional Name

3,7-dimethyloct-7-en-1-yl acetate

SMILES

CC(CCCC(C)=C)CCOC(C)=O

InChI Identifier

InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3

InChI Key

WNXJCQNXNOOMDJ-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
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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	3.99	ALOGPS
logP	3.25	ChemAxon
logS	-3.7	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	8	ChemAxon
Refractivity	58.57 m³·mol⁻¹	ChemAxon
Polarizability	24.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-76a1c20aba37ca03e6e7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-b3fda8bca8ba19a85a60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6900000000-bd05df2816b454436686	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9100000000-214da7a43edc5763da0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3900000000-3fe62f4f76fa1babf94c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-2ee1c319d35adda73a23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-e80d5513910bafbe1d6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05o1-9300000000-bb551fa2923f6219fbf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lu-9000000000-4d785888908076e184b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067l-9000000000-a71fc4b7f24dfaee7dd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-6900000000-f8f5762ce1682c98f6c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-1d8a124228d41e2f4f6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-995316cfd01233c46244	Spectrum