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tert-Butyl acetoacetate

tert-Butyl acetoacetate structure

CAS No:
1694-31-1
Formula:
C8H14O3
Chemical Name:
tert-Butyl acetoacetate
Synonyms:
Butanoic acid,3-oxo-,1,1-dimethylethyl ester;Acetoacetic acid,tert-butyl ester;tert-Butyl acetoacetate;tert-Butyl 3-oxobutyrate;1,1-Dimethylethyl acetoacetate;tert-Butyl 3-oxobutanoate;tert-Butyl acetylacetonate;3-Oxobutanoic acid 1,1-dimethylethyl ester;NSC 42869;3-Oxobutyric acid tert-butyl ester;tert-Butyl acetylacetate;Lonza TBAA
Categories:
Chemical Reagents > Organic Reagents

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Description

Liquid

tert-Butyl acetoacetate Basic Attributes

Molecular Weight：

158.19500

Exact Mass：

158.20

EC Number：

216-904-5

UNII：

1D3DOS61GX

NSC Number：

42869

DSSTox ID：

DTXSID4044402

HScode：

2918300090

Characteristics

PSA：

43.37000

XLogP3：

1.30720

Appearance：

Clear yellow liquid.

Density：

0.9698 g/cm³ @ Temp: 25 °C

Melting Point：

212-213 °C @ Solvent: Diethyl ether

Boiling Point：

71.5 °C @ Press: 11 Torr

Flash Point：

76ºC

Refractive Index：

1.419-1.421

Storage Conditions：

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.749mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

3.2

Transport codes：

UN 3272

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S24/25

Stability/Shelf Life：

Stable under normal temperatures and pressures.

GHS Classification：

Not Classified

tert-Butyl acetoacetate Use and Manufacturing

Uses

Intermediates

Fuels and related products

Manufacturing Info：

All other basic organic chemical manufacturing|Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Computed Properties

Molecular Weight:158.19
XLogP3:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:158.094294304
Monoisotopic Mass:158.094294304
Topological Polar Surface Area:43.4
Heavy Atom Count:11
Complexity:165
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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