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2-Methyl-1-buten-3-yne

2-Methyl-1-buten-3-yne structure

CAS No:
78-80-8
Formula:
C5H6
Chemical Name:
2-Methyl-1-buten-3-yne
Synonyms:
1-Buten-3-yne,2-methyl-;2-Methyl-1-buten-3-yne;Isopropenylacetylene;3-Methyl-3-buten-1-yne;2-Methyl-1-butene-3-yne;2-Methylbutenyne;2-Methyl-1-butenyne;Valylene;NSC 9296;3-Methyl-3-butene-1-yne;2-Methyl-1-buten-1-yne
Categories:
Chemical Reagents > Organic Reagents

Description

Clear colorless to light yellow liquid

3-Methyl-3-buten-1-yne is a reagent used in analytical studies to determine the different aroma components in cigarette using pyrolysis gas chromatography-mass spectrometry technique.

2-Methyl-1-buten-3-yne Basic Attributes

Molecular Weight：

66.1

Exact Mass：

66.10

BRN：

969175

EC Number：

201-144-9

NSC Number：

9296

UN Number：

1992

DSSTox ID：

DTXSID20228648

HScode：

29012900

Characteristics

PSA：

XLogP3：

1.19570

Appearance：

Clear Liquid

Density：

0.7064 g/cm³ @ Temp: 20 °C

Melting Point：

-113 °C

Boiling Point：

32 °C

Flash Point：

20 °F

Refractive Index：

n20/D 1.416(lit.)

Water Solubility：

Not miscible in water.

Storage Conditions：

2-8°C

Vapor Pressure：

8.96 psi ( 20 °C)

Toxicity：

Oral-Rat LDL0: 639 mg/kg; Oral-Mouse LD50: 350 mg/kg

Flammability characteristics：

Inflammable in case of open flame, high temperature, oxidant; burning produces irritating smoke

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3295 3/PG 1

wgk germany：

hazard class code：

12-20/22-36/37/38-65

safety instructions：

16-26-36/37-62

RTECS Number：

EN0960000

Marks：

F+,Xn,F,Xi

Storage features：

The warehouse is ventilated, low temperature and dry; stored separately from oxidants and acids

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P331, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H224

RIDADR：

UN 3295 3/PG 1

Caution Statement：

P210; P261; P301 + P310; P305 + P351 + P338; P331

Fire Hazards：

Flammable - 4th degree, Reactive - 2nd degree

GHS Classification：

|Danger|H224 (97.73%): Extremely flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P331, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

highly toxic

2-Methyl-1-buten-3-yne Use and Manufacturing

Use Classification：

Fire Hazards -> Flammable - 4th degree, Reactive - 2nd degree

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Kovats' RI, non-polar column, isothermal	Packed	Squalane	456.	27.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	457.	49.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	457.	67.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.
Kovats' RI, non-polar column, isothermal	Packed	Squalane	456.	86.	isothermal	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm	Hively, R.A.Hinton, R.E.Variation of the retention index with temperature on squalane substratesJ. Gas Chromatogr.1968, 6, 4, 203-217.

Computed Properties

Molecular Weight:66.10
XLogP3:1.9
Rotatable Bond Count:1
Exact Mass:66.0469501914
Monoisotopic Mass:66.0469501914
Heavy Atom Count:5
Complexity:79.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

34557-54-5

2873-50-9

Recommended Suppliers of 2-Methyl-1-buten-3-yne

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CN
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2-METHYL-1-BUTEN-3-YNE 78-80-8

CAS No.: 78-80-8

Grade: Industrial Grade

Content: 99%

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