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Monocyclohexyl phthalate

Monocyclohexyl phthalate structure

CAS No:
7517-36-4
Formula:
C14H16O4
Chemical Name:
Monocyclohexyl phthalate
Synonyms:
1,2-Benzenedicarboxylic acid,1-cyclohexyl ester;Phthalic acid,monocyclohexyl ester;1,2-Benzenedicarboxylic acid,monocyclohexyl ester;Phthalic acid,cyclohexyl ester;Monocyclohexyl phthalate;Cyclohexyl hydrogen phthalate;2-[(Cyclohexyloxy)carbonyl]benzoic acid
Categories:
Analytical Chemistry > Standard

Description

White Solid

Monocyclohexyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has a role as a xenobiotic metabolite. It derives from a cyclohexanol.

Monocyclohexyl phthalate Basic Attributes

Molecular Weight：

248.278

Exact Mass：

248.27

DSSTox ID：

DTXSID3052729

Characteristics

PSA：

63.6

XLogP3：

2.9

Melting Point：

97-98 °C

Storage Conditions：

Refrigerator

Collision Cross Section：

159.72 Å² [M-H]-

Safety Information

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36/37/39

Marks：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

Drug Information

MeSH Entry Terms：

2-(3-methylcinnamylhydrazono)propionate

Monocyclohexyl phthalate Use and Manufacturing

Dicyclohexyl Phthalate (DCHP) metabolite.

Computed Properties

Molecular Weight:248.27
XLogP3:2.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:248.10485899
Monoisotopic Mass:248.10485899
Topological Polar Surface Area:63.6
Heavy Atom Count:18
Complexity:307
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes