CAS 7154-75-8 4-Methyl-1-pentyne (HCID 138948)

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Basic information

CAS: 7154-75-8
Standard SMILES: C#CCC(C)C
InChIKey: OXRWICUICBZVAE-UHFFFAOYSA-N
Molecular formula: C6H10
Average molar mass: 82.14 g/mol
Monoisotopic mass: 82.07825032

Names & identifiers

Preferred name: 4-Methyl-1-pentyne
IUPAC: 4-methylpent-1-yne
English name: 4-Methyl-1-pentyne
Molecular formula: C6H10
Molecular weight: 82.14

Names & synonyms

4-Methyl-1-pentyne7154-75-8Isobutylacetylene1-Pentyne, 4-methyl-Isobutylethyne9X7KAS72KSNSC-739052-METHYL-4-PENTYNEDTXSID00221778NSC 73905RefChem:524945DTXCID30144269

Show more names

CH≡CCH2CH(CH3)24-methylpentyne(CH3)2CHCH2CequivCH4,4-Dimethyl-1-butyne4-Methyl-1-pentyne>

627-544-74-methylpent-1-yne4-methyl-pent-1-yneNSC73905MFCD00039857Isobutyl acetylene4-Methyl-1-pentyne, 98%4-methylpentine

Database identifiers

CAS: 7154-75-8
PubChem CID: 138948
DTXSID: DTXSID00221778
UNII: 9X7KAS72KS
EC Number: 627-544-7
Nikkaji: J102.101J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 61

Experimental & physicochemical properties

Kovats Retention Index550；552；552；553；553

Physicochemical properties

Melting point: -104.6 °C · -104.6°C
Boiling point: 61 · 61-62 °C (lit.)
Density: 0.698 g/mL · 0.698 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.393(lit.)
Flash point: 24 °F · 24 °F
storage temp.: Refrigerator
form: clear liquid
color: Colorless to Almost colorless
Water Solubility: Insoluble in water. Soluble in common organic solvents of low polarity.
BRN: 1731077 · 1731077
Henry's Law Constant: 4.5 · 4.5×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
InChI: 1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H304 (25.9%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Asp. Tox. 1 (25.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 1993 3/PG 1
hs_code: 29012990
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F
safety_code: 16-33
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225

Chemistry & industry

Applications · 1 item

Uses4-Methyl-1-pentyne, is used as a polymer matrix together with synthesized NH2-MIL 53 metal organic framework (MOF) as a filler were used to fabricate a mixed matrix membrane (MMM). It is also used in addition reactions which are typical in alkyne reactions such as halogenation, hydrogenation, hydrohalogenation, hydration, oxidative cleavage, nitrile formation and acidity of terminal alkynes. Polymerisation and substitution reactions are also useful in chemical synthesis.