Showing Compound Isopropyl acetate (FDB003268)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:44 UTC

Update date

2019-11-26 02:58:44 UTC

Primary ID

FDB003268

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropyl acetate

Description

Isolated from ripening melons, apples, bananas, blackcurrants, other fruits and grape oiland is also present in cheddar cheese, soybean, beer, red wine, white wine and plum brandy. Flavouring ingredient Isopropyl acetate is a solvent with a wide variety of manufacturing uses that is miscible with most other organic solvents, and moderately soluble in water. It is used as a solvent for cellulose, plastics, oil and fats. It is a component of some printing inks and perfumes.; Isopropyl acetate is an ester, an organic compound which is the product of condensation of acetic acid and isopropanol. It is a clear, colorless liquid with a characteristic fruity odor. Isopropyl acetate is found in many foods, some of which are alcoholic beverages, milk and milk products, pulses, and apple.

CAS Number

108-21-4

Structure

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

Synonyms

Synonym	Source
Isopropyl acetic acid	Generator
Acetic acid 1-methylethyl ester	MeSH
1-Methylethyl acetate	HMDB
1-Methylethyl acetate, 9ci	HMDB
2-Acetoxypropane	HMDB
2-Propyl acetate	HMDB
Acetic acid, 1-methylethyl ester	HMDB
Acetic acid, 2-propyl ester	HMDB
Acetic acid, isopropyl ester	HMDB
CH3COOCH(CH3)2	HMDB
FEMA 2926	HMDB
Isopropile (acetato di)	HMDB
Isopropile(acetato di)	HMDB
Isopropyl ester OF acetic acid	HMDB
Isopropyl ethanoate	HMDB
Isopropylacetaat	HMDB
Isopropylacetat	HMDB
Isopropylester kyseliny octove	HMDB
Paracetat	HMDB
Sec-propyl acetate	HMDB
so-Propyl acetate	HMDB
Propan-2-yl acetic acid	Generator
Isopropyl acetate	MeSH
1-methylethyl acetate	biospider
1-Methylethyl acetate, 9CI	db_source
Isopropyl acetate [UN1220] [Flammable liquid]	biospider
Isopropyl ester of acetic acid	biospider
Isopropylacetat(german)	biospider
So-propyl acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	32.2 g/L	ALOGPS
logP	1.26	ALOGPS
logP	0.7	ChemAxon
logS	-0.5	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	2	ChemAxon
Refractivity	26.58 m³·mol⁻¹	ChemAxon
Polarizability	11.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H10O2

IUPAC name

propan-2-yl acetate

InChI Identifier

InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

InChI Key

JMMWKPVZQRWMSS-UHFFFAOYSA-N

Isomeric SMILES

CC(C)OC(C)=O

Average Molecular Weight

102.1317

Monoisotopic Molecular Weight

102.068079564

Classification

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Plant:

Biological location:

Biofluid and excreta:

Saliva

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Laboratory chemical

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 58.80%; H 9.87%; O 31.33%	DFC
Melting Point	-73.4 oC
Boiling Point	Bp734.299988 88-91°	DFC
Experimental Water Solubility	30.9 mg/mL at 20 oC	STEPHEN,H & STEPHEN,T (1963)
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
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a998f74f45633babc275	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-3c1bf63a96986c62713a	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-87cf6b7c267ef6f5a0e6	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-cd0710af23181a83e352	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-cdf84450d15ce5ef480a	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-68aba8c5eadea9fb01e2	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-7221a10e3a0d24de1b8d	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a998f74f45633babc275	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-3c1bf63a96986c62713a	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-87cf6b7c267ef6f5a0e6	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-cd0710af23181a83e352	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-cdf84450d15ce5ef480a	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-68aba8c5eadea9fb01e2	Spectrum
GC-MS	Isopropyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-7221a10e3a0d24de1b8d	Spectrum
Predicted GC-MS	Isopropyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-113b6bab04cdb66d3298	Spectrum
Predicted GC-MS	Isopropyl acetate, 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	splash10-0w29-9800000000-046de981f419adc8bbad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9100000000-2133116eb76d7891b484	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6d6a94e2a639e8d29f4d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-7900000000-143c62b4e7c1214ff28b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-6c6eaf9d0737b4773713	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-e08e28580fdc6ecfa269	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-fd69c25a70412d31a329	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-8c7870feacab06b46e42	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-b0a688957648a4f0e0cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-0178e54ba67e9ff9a53b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1bb226f7855b9ee59a1f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7627

ChEMBL ID

CHEMBL1608674

KEGG Compound ID

Not Available

Pubchem Compound ID

7915

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31241

CRC / DFC (Dictionary of Food Compounds) ID

CVH43-I:CVH43-I

EAFUS ID

1907

Dr. Duke ID

ISOPROPYL-ACETATE

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

rw1020281

SuperScent ID

Not Available

Wikipedia ID

Isopropyl_acetate

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

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
hepatotoxic	50908	A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.	DUKE
irritant			DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
ethereal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chemical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.