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3,3-Dimethylbutanal

3,3-Dimethylbutanal structure

CAS No:
2987-16-8
Formula:
C6H12O
Chemical Name:
3,3-Dimethylbutanal
Synonyms:
Butanal,3,3-dimethyl-;Butyraldehyde,3,3-dimethyl-;3,3-Dimethylbutanal;3,3-Dimethylbutyraldehyde;tert-Butylacetaldehyde;3-Methyl-isovaleraldehyde;2-tert-Butylacetaldehyde
Categories:
Chemical Reagents > Organic Reagents

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Description

Colorless to light yellow liquid

3,3-Dimethylbutanal Basic Attributes

Molecular Weight：

100.16

Exact Mass：

100.16

EC Number：

221-054-3

UNII：

CAM6HD7JKI

DSSTox ID：

DTXSID60183984

HScode：

2912190090

Characteristics

PSA：

17.1

XLogP3：

1.60

Appearance：

Clear colorless Liquid

Density：

0.8184 g/cm³ @ Temp: 25 °C

Melting Point：

-72.5°C (estimate)

Boiling Point：

98.5-99.5 °C

Flash Point：

51 °F

Refractive Index：

1.396

Vapor Pressure：

23.4mmHg at 25°C

Safety Information

Packing level：

Hazard category：

3.1

Transport codes：

UN 1989 3/PG 2

wgk germany：

hazard class code：

11-36/37/38

safety instructions：

16-23

Marks：

F,Xi

Precautionary statement(s)：

P210-P261-P305 + P351 + P338

Hazard Statements：

H225-H315-H319-H335

GHS Classification：

|Danger|H225 (100%): Highly Flammable liquid and vapor [Danger 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 54 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3,3-dimethylbutyraldehyde

3,3-Dimethylbutanal Use and Manufacturing

3,3-Dimethylbutyraldehyde is used as a key intermediate in the synthesis of the sweetener neotame, and can also be used as a pharmaceutical intermediate

Computed Properties

Molecular Weight:100.16
XLogP3:1.4
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:100.088815002
Monoisotopic Mass:100.088815002
Topological Polar Surface Area:17.1
Heavy Atom Count:7
Complexity:59.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3,3-Dimethylbutyraldehyde

CAS No.: 2987-16-8

Content: 99.00%

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