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Monobutyl phthalate

Monobutyl phthalate structure

CAS No:
131-70-4
Formula:
C12H14O4
Chemical Name:
Monobutyl phthalate
Synonyms:
1,2-Benzenedicarboxylic acid,1-butyl ester;Phthalic acid,monobutyl ester;1,2-Benzenedicarboxylic acid,monobutyl ester;Phthalic acid,butyl ester;Monobutyl phthalate;Butyl hydrogen phthalate;Mono-n-butyl phthalate;NSC 8479;2-Butoxycarbonylbenzoic acid;2-(Butoxycarbonyl)benzoic acid
Categories:
Analytical Chemistry > Standard

Description

Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2].

Solid

Monobutylphthalate is a phthalic acid monoester. It derives from a butan-1-ol.

Monobutyl phthalate Basic Attributes

Molecular Weight：

222.24

Exact Mass：

222.24

EC Number：

205-036-2

UNII：

ZI46LWZ45G

NSC Number：

8479

DSSTox ID：

DTXSID4040002

HScode：

2918990090

Characteristics

PSA：

63.6

XLogP3：

3.1

Appearance：

Solid

Density：

1.173g/cm3

Melting Point：

73-74 °C

Boiling Point：

363.5ºC at 760mmHg

Flash Point：

138.2ºC

Storage Conditions：

Refrigerator

Collision Cross Section：

163.94 Å² [M+Na]+

Safety Information

Transport codes：

NONH for all modes of transport

hazard class code：

61-62

safety instructions：

53-36/37-45

RTECS Number：

TI2475000

Marks：

Precautionary statement(s)：

P201-P308 + P313

Hazard Statements：

H360

GHS Classification：

|Danger|H360 (97.5%): May damage fertility or the unborn child [Danger Reproductive toxicity]|P201, P202, P281, P308+P313, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory.|H360Df: May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity]

Drug Information

MeSH Entry Terms：

mono-n-butyl phthalate

Monobutyl phthalate Use and Manufacturing

Methods of Manufacturing

1.48 g (10 mmol) phthalic anhydride and 0.91mL(10 mmol) of 1-butanol were taken in 20mL methanoland stirred at 60C for 10 min; 2-3 drops of pyridinewere added and stirring continued for another 2 h.An off-white product was obtained which was recrystallisedfrom methanol. Yield: 0.304 g (85%).The mono ester was prepared in first step by taking equimolar proportion (0.025 mol) of acid and alcohol (malonic acid and ethanol for DEM, succinic acid and ethanol for DES, phthalic anhydride and 1-butanol for DBP, phthalic anhydride and 2-ethyl 1-hexanol for DOP) were taken in a round bottomed flask and the reaction mixture stirred at '80Cfor DEM and DES, '110C for DBP and '140C for DOP for about10-15 min in absence of any catalyst and solvent. The dicarboxylic acid and anhydride get completely converted to the monoester, so that the acid concentration at this stage is taken as the ini-tial concentration.

Uses

Di-n-Butylphthalate (DBP) metabolite.

Manufacturing Info：

1,2-Benzenedicarboxylic acid, 1-butyl ester: ACTIVE

Computed Properties

Molecular Weight:222.24
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:222.08920892
Monoisotopic Mass:222.08920892
Topological Polar Surface Area:63.6
Heavy Atom Count:16
Complexity:249
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Monobutyl Phthalate

CAS No.: 131-70-4

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