FComEx: Acetylsalicylic acid (PC001172)

Record Information

Version

1.0

Creation date

2018-05-02 11:59:10 UTC

Update date

2018-05-04 14:25:48 UTC

FoodComEx ID

PC001172

FoodDB Record

FDB000894

Chemical Information

Name

Acetylsalicylic acid

Description

Constituent of Glycyrrhiza glabra variety typica (licorice) roots. Acetylsalicylic acid is found in herbs and spices.

CAS Number

50-78-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(ACETYLOXY)benzoate	Generator
2-(ACETYLOXY)benzoIC ACID	ChEBI
2-Acetoxybenzenecarboxylate	Generator
2-Acetoxybenzenecarboxylic acid	manual
2-Acetoxybenzoate	Generator
2-Acetoxybenzoic acid	manual
2-Acetyloxybenzoic acid, 9CI	db_source
2-Carboxyphenyl acetate	HMDB
Acenterine	HMDB
Acetard	HMDB
Aceticyl	HMDB
Acetonyl	HMDB
Acetophen	HMDB
Acetosal	HMDB
Acetosalin	HMDB
Acetylin	HMDB
Acetylsalicylate	manual
Acetylsalicylic acid	db_source
Acetylsalicylsaeure	ChEBI
Acetyonyl	HMDB
Acetysal	HMDB
Acetysalicylic acid	HMDB
Acide 2-(acetyloxy)benzoique	ChEBI
Acide acetylsalicylique	ChEBI
Acido acetilsalicilico	ChEBI
Acidum acetylsalicylicum	ChEBI
Acylpyrin	HMDB
Asatard	HMDB
Aspergum	HMDB
Aspirdrops	HMDB
Aspirin	ChEBI
Aspirin, BAN, USAN	db_source
Azetylsalizylsaeure	ChEBI
Benaspir	HMDB
Bialpirinia	HMDB
Bufferin	HMDB
Cardioaspirina	HMDB
Easprin	ChEBI
Ecolen	HMDB
Ecotrin	HMDB
Empirin	HMDB
Endosprin	HMDB
Endydol	HMDB
O-(Acetyloxy)benzoate	HMDB
O-(Acetyloxy)benzoic acid	HMDB
O-Acetoxybenzoate	Generator
o-Acetoxybenzoic acid	manual
O-Acetylsalicylate	Generator
o-Acetylsalicylic acid	manual
o-Carboxyphenyl acetate	manual
O-Carboxyphenyl acetic acid	Generator
Persistin	HMDB
Pharmacin	HMDB
Polopiryna	HMDB
Premaspin	HMDB
Rheumintabletten	HMDB
Rhodine	HMDB
Salcetogen	HMDB
Saletin	HMDB
Salicylate acetate	Generator
Salicylic acid acetate	ChEBI
Salicylic acid acetate, 8CI	db_source
Salicylic acid acetic acid	Generator
Salospir	HMDB
Solprin	HMDB
Solprin acid	HMDB
Solpyron	HMDB
Tasprin	HMDB
Temperal	HMDB
Toldex	HMDB
Triaminicin	HMDB

Chemical Formula

C9H8O4

IUPAC name

2-(acetyloxy)benzoic acid

InChI Identifier

InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

InChI Key

BSYNRYMUTXBXSQ-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OC1=CC=CC=C1C(O)=O

Average Molecular Weight

180.1574

Monoisotopic Molecular Weight

180.042258744

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylsalicylic acids

Alternative Parents

Substituents

Acylsalicylic acid
Phenol ester
Benzoic acid
Phenoxy compound
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

salicylates (CHEBI:15365 )
acetate ester (CHEBI:15365 )
benzoic acids (CHEBI:15365 )

Physico-Chemical Properties - Experimental

Property	Value	Reference
Experimental logP	1.19	HANSCH,C ET AL. (1995)
Experimental Water Solubility	4.6 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point	Fp 118°	DFC

Foods of Origin