1-Hexyne

HCID 12732

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Basic information

CAS: 26856-30-4
Standard SMILES: C#CCCCC
InChIKey: CGHIBGNXEGJPQZ-UHFFFAOYSA-N
Molecular formula: C6H10
Average molar mass: 82.14 g/mol
Monoisotopic mass: 82.07825032

Overview

1-hexyne is a terminal acetylenic compound that is hexane carrying a triple bond at position 1. It is a volatile organic compound, an alkyne and a terminal acetylenic compound.

Names & identifiers

Preferred name: 1-Hexyne
IUPAC: hex-1-yne
English name: 1-Hexyne
Molecular formula: C6H10
Molecular weight: 0

Names & synonyms

1-HEXYNE693-02-7n-ButylacetyleneButylacetylene5FZF2F38F5NSC-9709CHEBI:176793DTXSID30870753RefChem:1055562DTXCID20818447211-736-9Hex-1-yne

Show more names

HEXYNENSC 9709n-hexyneEINECS 211-736-9UNII-5FZF2F38F5MFCD0000950426856-30-428827-85-2

Database identifiers

CAS: 26856-30-4、693-02-7
PubChem CID: 12732
DTXSID: DTXSID30870753
ChEBI: CHEBI:176793
UNII: 5FZF2F38F5
EC Number: 211-736-9
Nikkaji: J6.933G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 53.7

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aliphatics, Unsaturated

SpringerMaterials PropertiesBoiling point

LogP2.73

Vapor Pressure133.0 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: -131.9 °C · -131.9 °C
Boiling point: 71.3 °C · 71.3 °C
Density: 0.7336 g/cm3 · 0.7336 g/cm3(Temp: 0 °C)
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 225 · H225-H304-H315-H319-H335
Precautionary statements: 210 · P210-P233-P301+P310-P303+P361+P353-P305+P351+P338-P331

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, 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 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 1-Hexyne

1-Hexyne: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) > 100 mg/kg; [RTECS] May cause irritation; Harmful by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS] See Methylacetylene.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08
Hazard statements: H225-H304-H315-H319-H335
Precautionary statements: P210-P233-P301+P310-P303+P361+P353-P305+P351+P338-P331