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4,4-Dimethoxy-2-butanone

4,4-Dimethoxy-2-butanone structure

CAS No:
5436-21-5
Formula:
C6H12O3
Chemical Name:
4,4-Dimethoxy-2-butanone
Synonyms:
2-Butanone,4,4-dimethoxy-;Acetoacetaldehyde,1-(dimethyl acetal);4,4-Dimethoxy-2-butanone;Acetoacetaldehyde dimethyl acetal;1,1-Dimethoxy-3-butanone;3-Oxobutyraldehyde dimethyl acetal;β-Oxobutyraldehyde dimethyl acetal;Formylacetone dimethyl acetal;Acetylacetaldehyde dimethyl acetal;3-Oxobutyraldehyde 1-(dimethyl acetal);NSC 21538;NSC 59721;4,4-Dimethoxybutane-2-one
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

4,4-Dimethoxy-2-butanone is an endogenous metabolite.

4,4-Dimethoxy-2-butanone is a ketone.

4,4-Dimethoxy-2-butanone Basic Attributes

Molecular Weight：

132.16

Exact Mass：

132.16

BRN：

1702372

EC Number：

226-605-1

UNII：

0IZ188B2ZA

NSC Number：

59721|21538

DSSTox ID：

DTXSID8052196

HScode：

29145000

Characteristics

PSA：

35.5

XLogP3：

-0.3

Appearance：

Clear colorless to yellow Liquid

Density：

0.9895 g/cm³ @ Temp: 25 °C

Melting Point：

0 °C

Boiling Point：

76-78 °C @ Press: 25 Torr

Flash Point：

121 °F

Refractive Index：

1.399

Water Solubility：

Decomposes in water

Storage Conditions：

Flammables area

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

UN 1989 3/PG 3

wgk germany：

hazard class code：

safety instructions：

RTECS Number：

EL7592500

Marks：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (99.93%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1578 companies from 6 notifications to the ECHA C&L Inventory.

4,4-Dimethoxy-2-butanone Use and Manufacturing

Methods of Manufacturing

It is obtained by condensation and addition of acetone.

Uses

Mainly used as medicine and pesticide intermediates

Intermediates

Lawn and garden care products

Manufacturing Info：

Pesticide, fertilizer, and other agricultural chemical manufacturing|2-Butanone, 4,4-dimethoxy-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:132.16
XLogP3:-0.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:132.078644241
Monoisotopic Mass:132.078644241
Topological Polar Surface Area:35.5
Heavy Atom Count:9
Complexity:86.3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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