3-Methylbut-1-yne

HCID 69019CAS 598-23-2

Substructure search Find similar structures

Basic information

Standard SMILES: C#CC(C)C
InChIKey: USCSRAJGJYMJFZ-UHFFFAOYSA-N
Molecular formula: C5H8
Average molar mass: 68.12 g/mol
Monoisotopic mass: 68.06260026

Overview

3-methyl-1-butyne is a terminal acetylenic compound that is but-1-yne substituted by a methyl group at position 3. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound. It derives from a hydride of a but-1-yne.

Names & identifiers

Preferred name: 3-Methylbut-1-yne
IUPAC: 3-methylbut-1-yne
English name: 3-METHYL-1-BUTYNE
Molecular formula: C5H8
Molecular weight: 68.12

Names & synonyms

3-Methyl-1-butyne3-Methylbut-1-yneIsopropylacetyleneIsopentyneIsopropyl acetylene3,3-Dimethyl-1-propyne2-Methyl-3-butyneJG5EYU99C41-ISOPENTYNEEINECS 209-925-63-METHYL,1-BUTYNE(CH3)2CHC.$.CH

Show more names

3-Methylbutyne3-methyl-but-1-yneIsopropylethyne(CH3)2CHCequivCH

CHEBI:87379DTXSID40208528RefChem:94843DTXCID90131019209-925-6InChI=1/C5H8/c1-4-5(2)3/h1,5H,2-3HUSCSRAJGJYMJFZ-UHFFFAOYSA-N598-23-2

Database identifiers

CAS: 598-23-2
PubChem CID: 69019
DTXSID: DTXSID40208528
ChEBI: CHEBI:87379
UNII: JG5EYU99C4
EC Number: 209-925-6
Nikkaji: J43.551A

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 5
Formal charge: 0
Complexity: 51.7

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: -89.7 °C · -89.7°C
Boiling point: 29 · 29,5°C
Density: 0.666 g/mL · 0.666 g/mL at 25 °C (lit.)
RTECS: 9060500 · PF9060500
Flash point: -30 ° · -30°(-22°F)
refractive index: 1.374 · 1.374
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear colorless to slightly yellow
Water Solubility: Miscible with alcohol. Immiscible with water.
Henry's Law Constant: 5.3 · 5.3×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
InChIKey: USCSRAJGJYMJFZ-UHFFFAOYSA-N
SMILES: C#CC(C)C
CAS DataBase Reference: 598 · 598-23-2
EWG's Food Scores: 1 · 1
FDA UNII: 5 EYU99C4 · JG5EYU99C4
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 224 · H224
Precautionary statements: 210 · P210
Hazard Codes: F+
Risk Statements: 11 · 11-12
Safety Statements: 3 · 3/7-9-16-33
RIDADR: 3295 · 3295
WGK Germany: 3 · 3
HazardClass: 3.1 · 3.1
PackingGroup: II
HS Code: 29012990 · 29012990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 · Flam. Liq. 1
Limited Quantities: 0.5 L · 0.5 L (0.1 gallon)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (300g or 300ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H224 (97.5%): Extremely flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 1 (97.5%)

Safety data

wgk: 3
ridadr: 3295
hs_code: 29012990
risk_code: 11-12
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F+
safety_code: 3/7-9-16-33
hazard_class: 3.1
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H224
Limited Quantities: 0.5 L (0.1 gallon)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (300g or 300ml)
Hazard Classifications: Flam. Liq. 1
Precautionary statements: P210

Chemistry & industry

Applications

Uses3-Methyl-1-butyne is a terminal alkyne that under goes hydrosilylation reaction using phenylsilane. 3-Methyl-1-butyne is used as an intermediate for pharmaceuticals, in cosmetics and in chemical research.