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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:132604 - monohexyl phthalate
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ChEBI Name
monohexyl phthalate
ChEBI ID
CHEBI:132604
Definition
A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C14H18O4
Net Charge
0
Average Mass
250.291
Monoisotopic Mass
250.12051
InChI
InChI=1S/C14H18O4/c1-
2-
3-
4-
7-
10-
18-
14(17)
12-
9-
6-
5-
8-
11(12)
13(15)
16/h5-
6,8-
9H,2-
4,7,10H2,1H3,(H,15,16)
InChIKey
XOSNGXNHDRYFEF-UHFFFAOYSA-N
SMILES
C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Application
(s):
endocrine disruptor
Any compound that can disrupt the functions of the endocrine (hormone) system
(via
phthalate ester
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
monohexyl phthalate (
CHEBI:132604
)
has functional parent
hexan-1-ol (
CHEBI:87393
)
monohexyl phthalate (
CHEBI:132604
)
is a
phthalic acid monoester (
CHEBI:132610
)
IUPAC Name
2-[(hexyloxy)carbonyl]benzoic acid
Synonyms
Sources
1,2-Benzenedicarboxylic acid, monohexyl ester
ChemIDplus
2-(Hexyloxycarbonyl)benzoic acid
NIST Chemistry WebBook
Hexyl hydrogen phthalate
ChemIDplus
mono-n-hexyl phthalate
ChEBI
phthalic acid monohexyl ester
ChEBI
Registry Numbers
Types
Sources
24539-57-9
CAS Registry Number
ChemIDplus
24539-57-9
CAS Registry Number
NIST Chemistry WebBook
3301470
Reaxys Registry Number
Reaxys
Citation
Type
Source
3741483
PubMed citation
Europe PMC
Last Modified
16 July 2016