ContaminantDB: HEXYL ISOVALERATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:03 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM006010

Identification

Common Name

HEXYL ISOVALERATE

Class

Small Molecule

Description

Hexyl 3-methylbutanoate is found in safflower. Hexyl 3-methylbutanoate is used in fruit flavouring. Odour of unripe frui

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexyl 3-methylbutanoic acid	Generator
3-Methylbutyric acid hexyl ester	HMDB
Butanoic acid, 3-methyl-, hexyl ester	HMDB
Caproyl isovalerate	HMDB
FEMA 3500	HMDB
Hexyl 3-methyl butanoate	HMDB
Hexyl 3-methyl butyrate	HMDB
Hexyl 3-methylbutyrate	HMDB
Hexyl isopentanoate	HMDB
Hexyl isovalerate	HMDB
Hexyl isovalerianate	HMDB
Hexyl isovaleriate	HMDB
Isovaleric acid, hexyl ester	HMDB
Isovaleric acid, hexyl ester (8ci)	HMDB
N-Hexyl iso-valerate	HMDB
N-Hexyl isopentanoate	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Mass

186.291 g/mol

Monoisotopic Mass

186.162 g/mol

CAS Registry Number

10032-13-0

IUPAC Name

hexyl 3-methylbutanoate

Traditional Name

hexyl 3-methylbutanoate

SMILES

CCCCCCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3

InChI Key

RSDDTPVXLMVLQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid 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	0.049 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.57	ChemAxon
logS	-3.6	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	54.26 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052o-9100000000-73d73fa328924a52408b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052o-9100000000-73d73fa328924a52408b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9000000000-fa60e5802af8472e4f2d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-000i-6900000000-8d7d4c714cfab8d100a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-3d30266ad97c4f100d1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-8c64e81ad6d0f829d1d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-6900000000-55ae203952b5926506d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9700000000-f953a25f7a959250619a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kai-9100000000-ea3acd98c1c574f085a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-9200000000-23949d54ec6ac8e13712	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9000000000-903fab1f1081329f770f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-7c9c180c877fa0670678	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-48466664099e54f50de8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-8900000000-6396a01441e6bc4dff62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-aced5fcf3e6910982cc9	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0pbl-9100000000-43d4d349248bf1e6dca8	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum