CAS 2117-11-5 4-Pentyn-2-ol (HCID 92915)

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Basic information

CAS: 2117-11-5
Standard SMILES: C#CCC(C)O
InChIKey: JTHLRRZARWSHBE-UHFFFAOYSA-N
Molecular formula: C5H8O
Average molar mass: 84.12 g/mol
Monoisotopic mass: 84.05751488

Names & identifiers

Preferred name: 4-Pentyn-2-ol
IUPAC: pent-4-yn-2-ol
English name: 4-PENTYN-2-OL
Molecular formula: C5H8O
Molecular weight: 84.12

Names & synonyms

4-Pentyn-2-ol2117-11-5Pent-4-yn-2-ol4-Pentyne-2-ol1-methyl-3-butyn-1-olEINECS 218-321-1(+-)-4-pentyn-2-olB5447322HJ1-pentyn-4-ol4-HYDROXY-1-PENTYNE(RS)-1-PENTYN-4-OL(RS)-4-PENTYN-2-OL

Show more names

1-Pentyne-4-olHC≡CCH2CH(OH)CH34-Pentyn-2-ol>(+/-)-4-PENTYN-2-OL4-Pentyn-2-ol, 97+%4-PENTYN-2-OL, 98+%(R,S)-4-PENTYN-2-OL

1-METHYL-3-BUTYNYL ALCOHOLRefChem:5262734-hydroxypentyneMFCD00004555(+/-)-4-Pentyn-2-olDTXSID2022175UNII-B5447322HJ4-Pentyn-2-ol, >=98%

Database identifiers

CAS: 2117-11-5
PubChem CID: 92915
DTXSID: DTXSID2022175
UNII: B5447322HJ
EC Number: 218-321-1
Nikkaji: J123.977E

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 67.3

Physicochemical properties

Melting point: -24.1 °C · -24.1°C (estimate)
Boiling point: 126 · 126-127 °C (lit.)
Density: 0.892 g/mL · 0.892 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.438(lit.)
Flash point: 99 °F · 99 °F
storage temp.: Flammables area
solubility: Miscible with chloroform and ethyl acetate.
pka: 14.29 · 14.29±0.20(Predicted)
form: Liquid
Specific Gravity: 0.892 · 0.892
color: Clear colorless to pale yellow
BRN: 1734245 · 1734245
InChI: 1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3
InChIKey: JTHLRRZARWSHBE-UHFFFAOYSA-N
SMILES: CC(O)CC#C
CAS DataBase Reference: 2117 · 2117-11-5(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

F: 10
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1987 3/PG 3
hs_code: 29052990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)

Chemistry & industry

Applications · 3 items

Uses4-PENTYN-2-OL is used in QSAR studies pertaining to toxicity levels of organic compounds in environmental situations.

Uses4-Pentyn-2-ol is used in Quantitative structure activity relationship (QSAR) studies pertaining to toxic levels of organic compounds in environmental situations. It is also used in the preparation of Fischer-type rhenium(III) benzoyldiazenido-2-oxacyclocarbenes. Further, it is used in the preparation of C-aryl glycosides by undergoing cycloaddition reaction with an aryl nitrile oxide.

General Description4-Pentyn-2-ol, a secondary homopropargylic alcohol, is toxic with LC50 value of 160.