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β-Isophorone

β-Isophorone structure

CAS No:
471-01-2
Formula:
C9H14O
Chemical Name:
β-Isophorone
Synonyms:
3-Cyclohexen-1-one,3,5,5-trimethyl-;3,5,5-Trimethyl-3-cyclohexen-1-one;β-Phorone;β-Isophorone;Crocusatin E;3,3,5-Trimethyl-cyclohex-4-en-1-one
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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β-Isophorone Basic Attributes

Molecular Weight：

138.20700

Exact Mass：

138.21

EC Number：

207-434-1

UNII：

R817UQW62V

DSSTox ID：

DTXSID90197034

Characteristics

PSA：

17.07000

XLogP3：

2.32180

Density：

0.905g/cm3

Boiling Point：

184 °C

Flash Point：

64.2ºC

Refractive Index：

1.455

Safety Information

Precautionary statement(s)：

P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P311, P312, P321, P322, P330, P337+P313, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P311, P312, P321, P322, P330, P337+P313, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 114 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:138.21
XLogP3:1.6
Hydrogen Bond Acceptor Count:1
Exact Mass:138.104465066
Monoisotopic Mass:138.104465066
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Complexity:187
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes