Showing Compound alpha,alpha-Dimethylphenethyl formate (FDB015093)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:50 UTC

Primary ID

FDB015093

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha,alpha-Dimethylphenethyl formate

Description

alpha,alpha-Dimethylphenethyl formate, also known as a,a-dimethylphenethyl formic acid, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. alpha,alpha-Dimethylphenethyl formate is a dry, green, and herbal tasting compound. Based on a literature review very few articles have been published on alpha,alpha-Dimethylphenethyl formate.

CAS Number

10058-43-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
a,a-Dimethylphenethyl formate	Generator
a,a-Dimethylphenethyl formic acid	Generator
alpha,alpha-Dimethylphenethyl formic acid	Generator
Α,α-dimethylphenethyl formate	Generator
Α,α-dimethylphenethyl formic acid	Generator
2-Benzyl-2-propyl formate	HMDB
alpha,alpha-Dimethylbenzeneethyl formate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-formate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, formate	HMDB
Benzyl dimethyl carbinyl formate	HMDB
Dimethyl benzyl carbinyl formate	HMDB
DMBC Formate	HMDB
FEMA 2395	HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, formate	HMDB
2-Methyl-1-phenylpropan-2-yl formic acid	Generator
Alpha,alpha-dimethylbenzeneethyl formate	biospider
Alpha,alpha-dimethylphenethyl formate	biospider
DMBC formate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	3.16	ALOGPS
logP	2.58	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-6.8	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	4	ChemAxon
Refractivity	51.35 m³·mol⁻¹	ChemAxon
Polarizability	19.35 Å³	ChemAxon
Number of Rings	1	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

C11H14O2

IUPAC name

2-methyl-1-phenylpropan-2-yl formate

InChI Identifier

InChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI Key

CFSCYYFRHIBXMS-UHFFFAOYSA-N

Isomeric SMILES

CC(C)(CC1=CC=CC=C1)OC=O

Average Molecular Weight

178.2277

Monoisotopic Molecular Weight

178.099379692

Classification

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.13%; H 7.92%; O 17.95%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha,alpha-Dimethylphenethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-45b9bc24b730ad1324d1	Spectrum
Predicted GC-MS	alpha,alpha-Dimethylphenethyl formate, 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	splash10-0059-1900000000-18595c18d058cbcf3f79	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3900000000-4f6a4bae54cc3d10f1c7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l6-9800000000-03c22e395bf5685a0d82	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-5123d086df4bf1c24360	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3900000000-3808efcf2744cc1d2376	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-16d92fee62d57ee33d08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-7900000000-f85494eba0474d139821	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-f4e0ca1ae575a62e6210	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0b7c5e8ddbce6ca63b94	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-0016963ddcc53035eba3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-9300000000-4de9d168174dc8f28b33	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-61123acde3c5a0130517	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55386

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61464

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36235

CRC / DFC (Dictionary of Food Compounds) ID

DDJ57-O:JYC52-F

EAFUS ID

1024

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

rw1020861

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
dry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.