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Cyclooctanone

Cyclooctanone structure

CAS No:
502-49-8
Formula:
C8H14O
Chemical Name:
Cyclooctanone
Synonyms:
Cyclooctanone;NSC 9475
Categories:
Pharmaceutical Intermediates > Antipsychotics

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Description

colorless to white crystalline low melting solid

Cyclooctanone Basic Attributes

Molecular Weight：

126.19600

Exact Mass：

126.20

EC Number：

207-940-2

UNII：

Z4GO9P8SUZ

NSC Number：

9475

DSSTox ID：

DTXSID3060114

HScode：

2914299000

Characteristics

PSA：

17.07000

XLogP3：

1.9

Appearance：

colorless - white Solid

Density：

0.9584 g/cm³ @ Temp: 20 °C

Melting Point：

29 °C

Boiling Point：

196 °C

Flash Point：

74ºC

Refractive Index：

1.447

Water Solubility：

Soluble in water at 20°C 15g/L. Soluble in acetone, alcohol, chloroform, methanol and benzene.

Vapor Pressure：

0.41 mmHg

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R34

safety instructions：

S26-S36/37/39-S45

RTECS Number：

GX9800000

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

Drug Information

MeSH Entry Terms：

cyclooctanone

Cyclooctanone Use and Manufacturing

Uses

Cyclooctanone is a aliphatic cycle that exhibited inhibitory activity towards aldosterone synthase, a promising therapeutic target for the treatment of cardiovascular diseases related to abnormally high aldosterone level.

Manufacturing Info：

Cyclooctanone: ACTIVE

Computed Properties

Molecular Weight:126.20
XLogP3:1.9
Hydrogen Bond Acceptor Count:1
Exact Mass:126.104465066
Monoisotopic Mass:126.104465066
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Complexity:86.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Trifluoroacetic acid

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