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3,6-Octanedione

3,6-Octanedione structure

CAS No:
2955-65-9
Formula:
C8H14O2
Chemical Name:
3,6-Octanedione
Synonyms:
3,6-Octanedione;3,6-Octandione
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Pale Yellow Low Melting Solid

3,6-Octanedione Basic Attributes

Molecular Weight：

142.2

Exact Mass：

142.20

EC Number：

922-430-6

UNII：

56742H0Z37

DSSTox ID：

DTXSID7073309

HScode：

2914190090

Characteristics

PSA：

34.1

XLogP3：

0.5

Density：

0.9±0.1 g/cm3

Melting Point：

34-35 °C

Boiling Point：

98 °C @ Press: 14 Torr

Flash Point：

82.4±16.8 °C

Refractive Index：

1.420

3,6-Octanedione Use and Manufacturing

It is involved in enzymic stereoselective reduction of diketones into chiral diols

Computed Properties

Molecular Weight:142.20
XLogP3:0.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:142.099379685
Monoisotopic Mass:142.099379685
Topological Polar Surface Area:34.1
Heavy Atom Count:10
Complexity:111
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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