Showing Compound Rhodinyl isovalerate (FDB016192)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:17 UTC

Update date

2015-07-20 23:26:51 UTC

Primary ID

FDB016192

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Rhodinyl isovalerate

Description

Rhodinyl isovalerate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Rhodinyl isovalerate.

CAS Number

7778-96-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(-)-3,7-Dimethyl-7-octen-1-yl isovalerate	HMDB
(S)-3,7,-Dimethyl-7-octenyl 3-methylbutanoate	HMDB
(S)-3,7-Dimethyloct-7-enyl isovalerate	HMDB
3,7,-Dimethyl-7-octenyl 3-methylbutanoate, (S)-	biospider
3,7-Dimethyl-7-octen-1-yl 3-methylbutanoate	HMDB
3,7-Dimethyl-7-octen-1-yl isovalerate, (-)-	biospider
3,7-Dimethyl-7-octenyl ester(-)-isovaleric acid	HMDB
Butanoic acid, 3-methyl-, (3S)-3,7-dimethyl-7-octenyl ester	HMDB
FEMA 2987	HMDB
Isovaleric acid, 3,7-dimethyl-7-octenyl ester, (-)-	biospider

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	4.7	ALOGPS
logP	4.68	ChemAxon
logS	-4.6	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	10	ChemAxon
Refractivity	72.34 m³·mol⁻¹	ChemAxon
Polarizability	30.37 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

Chemical Formula

C15H28O2

IUPAC name

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

InChI Identifier

InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3

InChI Key

OZAWINZSOFVOBJ-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

240.3816

Monoisotopic Molecular Weight

240.20893014

Classification

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
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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp14 147°	DFC
Charge	Not Available
Density	d15 0.88	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.95%; H 11.74%; O 13.31%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Rhodinyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bti-9810000000-e81beb2542bd31deed0e	Spectrum
Predicted GC-MS	Rhodinyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-5690000000-22af5fcac1c8b0ebc42f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9400000000-19a523538818d455e9ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9100000000-789f37aec40989a24dcb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-7590000000-9e45d10a20bd27f5be45	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgr-9810000000-54d7e612ac7ed44ba89d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9400000000-3c90ef7765aa15862480	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0940000000-f923638b18adf7a62a37	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zg0-2910000000-09d43d2a220be2c74cbb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-9500000000-80a351182bb3afa8aad2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9410000000-d4ad9700f925df6b2bde	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0012-9100000000-10cacee1b5c17976a072	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9000000000-0b72536eb5a73f5ca56c	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17332816

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

16204529

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37190

CRC / DFC (Dictionary of Food Compounds) ID

KOO58-M:KOQ31-J

EAFUS ID

3297

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1034391

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
red rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sensual	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.