Showing Compound Isopropyl benzoate (FDB008740)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:13 UTC

Update date

2019-11-26 03:03:05 UTC

Primary ID

FDB008740

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropyl benzoate

Description

Isopropyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Isopropyl benzoate is a sweet, balsamic, and floral tasting compound. Isopropyl benzoate has been detected, but not quantified in, several different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), fruits, and pomes. This could make isopropyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopropyl benzoate.

CAS Number

939-48-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Isopropyl benzoic acid	Generator
1-Methylethyl benzoate	HMDB
Benzoic acid isopropyl ester	HMDB
Benzoic acid, 1-methylethyl ester	HMDB
Benzoic acid, isopropyl ester	HMDB
FEMA 2932	HMDB
Isopropylester kyseliny benzoove	HMDB
Propan-2-yl benzoic acid	Generator
Isopropyl benzoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.75	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-6.9	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	3	ChemAxon
Refractivity	47.25 m³·mol⁻¹	ChemAxon
Polarizability	18.08 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

C10H12O2

IUPAC name

propan-2-yl benzoate

InChI Identifier

InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI Key

FEXQDZTYJVXMOS-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

Classification

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Theobroma cacao

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	Not Available
Boiling Point	Bp 218-219°	DFC
Experimental Water Solubility	Not Available
Experimental logP	3.18	POMONA (1987)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d1515 1.02	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9800000000-c5884ecd37b756d09356	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-014i-8900001000-4028a03d8838f48863c4	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a6r-5900000000-b80a39a2bcb69dca2a09	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5900000000-850387a8ba4df804ae7d	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-3900000000-f971f61e9c220deededf	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-1900000000-8be2efde014d7544b08b	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-7900000000-6d9cfab68ff440cc7b25	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-3900000000-d5da71f154e6a419a51a	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9800000000-c5884ecd37b756d09356	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-014i-8900001000-4028a03d8838f48863c4	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a6r-5900000000-b80a39a2bcb69dca2a09	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-5900000000-850387a8ba4df804ae7d	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-3900000000-f971f61e9c220deededf	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0ab9-1900000000-8be2efde014d7544b08b	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-7900000000-6d9cfab68ff440cc7b25	Spectrum
GC-MS	Isopropyl benzoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-3900000000-d5da71f154e6a419a51a	Spectrum
Predicted GC-MS	Isopropyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-4900000000-4c8fa72d9062181136d9	Spectrum
Predicted GC-MS	Isopropyl benzoate, 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	splash10-014i-0900000000-83e9178b9f6036eca171	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-1900000000-2e8d814d8fffa98fda84	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-af3fbd14a23736004e34	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-c3b2968137e13717edee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-6900000000-82781c5328fd2634ea90	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9200000000-cd09fd8b31d7423bef88	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-5e5364a6b8f2a6ccb206	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9400000000-18141bc7fd87deb950ce	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-44597055c545cc1317ce	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-2900000000-8f74edb3041299a16cea	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9600000000-f87ca51bb28f0ea2ca33	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9800000000-3bd7a659b18e0288189d	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13065

ChEMBL ID

CHEMBL2260721

KEGG Compound ID

Not Available

Pubchem Compound ID

13654

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32038

CRC / DFC (Dictionary of Food Compounds) ID

DVN38-Z:DVN40-U

EAFUS ID

1911

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

939-48-0

GoodScent ID

rw1034011

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
sweet	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.