ContaminantDB: RHODINYL ISOBUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:25:08 UTC

Update Date

2016-11-09 01:09:55 UTC

Accession Number

CHEM007401

Identification

Common Name

RHODINYL ISOBUTYRATE

Class

Small Molecule

Description

Rhodinyl isobutyrate 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 isobutyric acid	Generator
3,7-Dimethyl-7-octen-1-yl 2-methylpropionate	HMDB
3,7-Dimethyl-7-octen-1-yl isobutyrate	HMDB
3,7-Dimethyl-7-octenyl 2-methylpropanoate	HMDB
3,7-Dimethyloct-7-enyl isobutyrate	HMDB
FEMA 2983	HMDB
Isobutyric acid, 3,7-dimethyl-7-octenyl ester	HMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octen-1-yl ester	HMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl ester	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Mass

226.355 g/mol

Monoisotopic Mass

226.193 g/mol

CAS Registry Number

138-23-8

IUPAC Name

3,7-dimethyloct-7-en-1-yl 2-methylpropanoate

Traditional Name

3,7-dimethyloct-7-en-1-yl 2-methylpropanoate

SMILES

CC(C)C(=O)OCCC(C)CCCC(C)=C

InChI Identifier

InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3

InChI Key

KHCGLDOOFYZQKU-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	0.012 g/L	ALOGPS
logP	4.46	ALOGPS
logP	4.49	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-7.1	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	9	ChemAxon
Refractivity	67.77 m³·mol⁻¹	ChemAxon
Polarizability	28.48 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	splash10-06xx-9600000000-e27618e351dfa63ce0d3	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	splash10-004i-4590000000-d6d7186309d2642bf85f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9510000000-98a4d0caf1302dc91cd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0603-9000000000-6370215d68cbab0d5a5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3290000000-c8294369434bd588171b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9120000000-23df5ba8c9e40885f5fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9200000000-4af78ae38bbdd7a4555e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9230000000-9f2fcdbc036766b575e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-da4a6844f4988fc9124d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-9200000000-c4306144bc2d722243e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003i-9320000000-932fee4ed18afed54641	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-9000000000-8822f64563cfbeca2be5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05u6-9000000000-6f4d40b0dbb343840afd	Spectrum