CAS 4187-86-4 1-Pentyn-3-ol (HCID 92981)

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Basic information

CAS: 4187-86-4
Standard SMILES: C#CC(O)CC
InChIKey: LBSKEFWQPNVWTP-UHFFFAOYSA-N
Molecular formula: C5H8O
Average molar mass: 84.12 g/mol
Monoisotopic mass: 84.05751487

Names & identifiers

Preferred name: 1-Pentyn-3-ol
IUPAC: pent-1-yn-3-ol
English name: 1-PENTYN-3-OL
Molecular formula: C5H8O
Molecular weight: 84.12

Names & synonyms

1-Pentyn-3-ol4187-86-4DTXSID50871060RefChem:76903DTXCID10818734224-063-0Pent-1-yn-3-olEthylethynylcarbinolMFCD000045721-pentyne-3-olEthyl ethynyl carbinolEINECS 224-063-0

Show more names

Pentynol1-pentylyne-3-ol1-Pentyn-3-ol>1-Pentyn-3-ol 98%1-Pentyn-3-ol,98%(3S)-1-pentyn-3-olEthyl ethynyl carbinol,99%

NSC 60556BRN 10984091-Pentyn-3-ol, 98%AI3-286041-Pentine-3-ol3-hydroxy-1-pentineethynyl-ethyl carbinolSCHEMBL17414

Database identifiers

CAS: 4187-86-4
PubChem CID: 92981
DTXSID: DTXSID50871060
EC Number: 224-063-0
Nikkaji: J147.969E

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

Physicochemical properties

Melting point: -24.1 °C · -24.1°C (estimate)
Boiling point: 124 °C · 124 °C
Density: 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
vapor density: 1 · 1 (vs air)
refractive index: 20 · n20/D 1.434(lit.)
Flash point: 85 °F · 85 °F
storage temp.: 2 · Sealed in dry,2-8°C
pka: 13.28 · 13.28±0.20(Predicted)
form: clear liquid
color: Colorless to Yellow to Green
Water Solubility: Slightly soluble in water.
BRN: 1098409 · 1098409
InChI: 1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
InChIKey: LBSKEFWQPNVWTP-UHFFFAOYSA-N
SMILES: CCC(O)C#C
CAS DataBase Reference: 4187 · 4187-86-4(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (89.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (87%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+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 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.