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Tert-butyl propiolate

Tert-butyl propiolate structure

CAS No:
13831-03-3
Formula:
C7H10O2
Chemical Name:
Tert-butyl propiolate
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Tert-butyl propiolate Basic Attributes

Molecular Weight：

126.15

Exact Mass：

126.068077

DSSTox ID：

DTXSID50337479

HScode：

2916190090

Characteristics

PSA：

26.3

XLogP3：

1.6

Density：

1.0±0.1 g/cm3

Melting Point：

18-20 °C(lit.)

Boiling Point：

159.6°C at 760 mmHg

Flash Point：

38.6±6.7 °C

Refractive Index：

1.432

Safety Information

Packing level：

Ⅲ

Hazard category：

3.1

Transport codes：

3272

wgk germany：

hazard class code：

safety instructions：

S26-S36/37/39

Marks：

Xi:Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H226-H315-H319-H335

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Tert-butyl propiolate Use and Manufacturing

Approximately 60g of compound 17 (propiolic acid), N of about 100 g, N'-dicyclohexylcarbodiimide (N, N'-dicyclohexylcarbodiimide), about 10g of 4- (dimethylamino) pyridine (4- (dimethylamino ) pyridine)), and about 20g of tert- butanol (tert-butanol), it was dissolved in tetrahydrofuran and stirred for about 24 hours.After extraction with dichloromethane and water, the extracted organic layer was chemically dried and purified by column chromatography to give compound 18 of about 80 g.

Computed Properties

Molecular Weight:126.15
XLogP3:1.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:126.068079557
Monoisotopic Mass:126.068079557
Topological Polar Surface Area:26.3
Heavy Atom Count:9
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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