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1,3-Cyclohexanedione

1,3-Cyclohexanedione structure

CAS No:
504-02-9
Formula:
C6H8O2
Chemical Name:
1,3-Cyclohexanedione
Synonyms:
1,3-Cyclohexanedione;Dihydroresorcinol;Hydroresorcinol;Resorcinol,dihydro-;1,3-Benzenediol,dihydro-;1,3-Dioxocyclohexane;NSC 57477;Cyclohexane-1,3-dione
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

pale yellow to beige powder

DryPowder

Cyclohexane-1,3-dione is a cyclohexanedione carrying oxo substituents at positions 1 and 3. It is a beta-diketone and a cyclohexanedione.

1,3-Cyclohexanedione Basic Attributes

Molecular Weight：

112.13

Exact Mass：

112.13

EC Number：

207-980-0

UNII：

6UK3D2BXJT

NSC Number：

57477

DSSTox ID：

DTXSID1044433

HScode：

2914299000

Characteristics

PSA：

34.1

XLogP3：

Appearance：

DryPowder

Density：

1.0861 g/cm³ @ Temp: 91 °C

Melting Point：

105.5 °C

Boiling Point：

235.1°C at 760 mmHg

Flash Point：

85.7±19.6 °C

Refractive Index：

1.474

Water Solubility：

soluble

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

S24/25

RTECS Number：

GV0350000

Precautionary statement(s)：

P264, P270, P273, P280, P301+P312, P305+P351+P338, P310, P330, P501

Hazard Statements：

H302

Drug Information

MeSH Entry Terms：

1,3-cyclohexanedione

1,3-Cyclohexanedione Use and Manufacturing

Uses

Nitisinone intermediate.

Intermediates

Production

100,000 - 500,000 lb

Manufacturing Info：

Pesticide, fertilizer, and other agricultural chemical manufacturing|1,3-Cyclohexanedione: ACTIVE

Computed Properties

Molecular Weight:112.13
Hydrogen Bond Acceptor Count:2
Exact Mass:112.052429494
Monoisotopic Mass:112.052429494
Topological Polar Surface Area:34.1
Heavy Atom Count:8
Complexity:113
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Resorcinol

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