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Octyl acetoacetate

Octyl acetoacetate structure

CAS No:
16436-00-3
Formula:
C12H22O3
Chemical Name:
Octyl acetoacetate
Synonyms:
Butanoic acid,3-oxo-,octyl ester;Acetoacetic acid,octyl ester;Octyl alcohol,acetoacetate;Octyl acetoacetate;1-Octyl acetoacetate;n-Octyl acetoacetate;n-Octyl acetylacetate;Octyl 3-oxobutanoate;1-Octyl 3-oxobutanoate
Categories:
Organic Chemistry > Carboxylic Acids and Derivatives

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Octyl acetoacetate Basic Attributes

Molecular Weight：

214.3

Exact Mass：

214.30

EC Number：

240-491-0

UNII：

PL4K8GV3K4

DSSTox ID：

DTXSID10167754

HScode：

2918300090

Characteristics

PSA：

43.4

XLogP3：

2.86920

Density：

0.943g/cm3

Boiling Point：

140-141 °C @ Press: 16 Torr

Flash Point：

104.6ºC

Refractive Index：

1.436

Safety Information

Hazard category：

IRRITANT

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Computed Properties

Molecular Weight:214.30
XLogP3:3.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:10
Exact Mass:214.15689456
Monoisotopic Mass:214.15689456
Topological Polar Surface Area:43.4
Heavy Atom Count:15
Complexity:187
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes