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1,3-Cyclopentanedione

1,3-Cyclopentanedione structure

CAS No:
3859-41-4
Formula:
C5H6O2
Chemical Name:
1,3-Cyclopentanedione
Synonyms:
1,3-Cyclopentanedione;1,3-Cyclopentadione;NSC 364015
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

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Description

white to cream crystalline powder

Cyclopentane-1,3-dione is a beta-diketone and a member of cyclopentanones.

1,3-Cyclopentanedione Basic Attributes

Molecular Weight：

98.101

Exact Mass：

98.10

EC Number：

223-372-8

UNII：

98107S5K06

NSC Number：

364015

DSSTox ID：

DTXSID90191911

HScode：

2914299000

Characteristics

PSA：

34.1

XLogP3：

-0.4

Appearance：

white to off-white crystalline powder

Density：

1.2±0.1 g/cm3

Melting Point：

177 °C

Boiling Point：

221.8°C at 760 mmHg

Flash Point：

80.1±19.6 °C

Refractive Index：

1.483

Water Solubility：

Very soluble in water.

Storage Conditions：

0-6ºC

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S22-S24/25

Marks：

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:98.10
XLogP3:-0.4
Hydrogen Bond Acceptor Count:2
Exact Mass:98.036779430
Monoisotopic Mass:98.036779430
Topological Polar Surface Area:34.1
Heavy Atom Count:7
Complexity:101
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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