3-Methyl-1-pentyn-3-ol

HCID 6494

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Basic information

CAS: 77-75-8
Standard SMILES: C#CC(C)(O)CC
InChIKey: QXLPXWSKPNOQLE-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.14 g/mol
Monoisotopic mass: 98.07316494

Overview

Methylpentynol is a ynone.

Names & identifiers

Preferred name: 3-Methyl-1-pentyn-3-ol
IUPAC: 3-methylpent-1-yn-3-ol

Names & synonyms

3-Methyl-1-pentyn-3-olMeparfynol77-75-8Methylpentynol3-Methylpent-1-yn-3-olMethylparafynolSeralAllotropalDormidinDormigenDormiphenDormison

Show more names

DormosanFormisonImnudormMelpintolPentadormPerlopalSomnesinApridol

Database identifiers

CAS: 77-75-8
PubChem CID: 6494
DTXSID: DTXSID5021756
ChEMBL: CHEMBL501613
ChEBI: CHEBI:134752
UNII: B017BC5B1N
EC Number: 201-055-5
Nikkaji: J4.212I

Properties

Computed structural propertiesFilling in

XLogP: 0.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 98

Experimental & physicochemical properties

Drugs · 2 items

DEA NFLIS-Drug Category -> Depressants and Tranquilizers

Pharmaceuticals -> Hypnotics

PolymersOther Classes -> Alcohols and Polyols, Other

Vapor Pressure5.25 [mmHg]

Physical DescriptionLiquid with an acrid odor; [Merck Index] Clear slightly yellow liquid; [Acros Organics MSDS]

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P273, P280, P301+P317, P303+P361+P353, P305+P351+P338, P305+P354+P338, P317, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 170 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Pentyn-3-ol, 3-methyl-

Status: Active Update: 07-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11071

3-Methyl-1-pentyn-3-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

Causes somnolence and convulsions in subcutaneous lethal-dose studies of mice; [RTECS] May cause serious eye injury; Harmful by ingestion; [ECHA REACH Registrations] May cause irritation and CNS depression; Harmful by ingestion; [Acros Organics MSDS]

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