3-Methylbut-1-yne
Basic information
- CAS
598-23-2- 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 Ų
- 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.)
- refractive index
- 20 · n 20/D 1.374
- RTECS
- 9060500 · PF9060500
- Flash point
- -30 °C · -30 °C
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
- 2901299090
- 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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
56 records
Compound notes
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