3-Hexyn-2-one

HCID 137151

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1679-36-3
Standard SMILES: CCC#CC(C)=O
InChIKey: LTAPKZGQTMVYMX-UHFFFAOYSA-N
Molecular formula: C6H8O
Average molar mass: 96.13 g/mol
Monoisotopic mass: 96.05751488

Names & identifiers

Preferred name: 3-Hexyn-2-one
IUPAC: hex-3-yn-2-one
English name: 3-HEXYN-2-ONE
Molecular formula: C6H8O
Molecular weight: 96.13

Names & synonyms

3-Hexyn-2-one1679-36-3DTXSID4075114RefChem:94041DTXCID8035390679-962-4hex-3-yn-2-oneMFCD000416271-Butynyl Methyl Ketone3-Hexyn-2-one, AldrichCPRSCHEMBL124838SBB009086

Show more names

2-Oxo-3-hexyne3-Hexyn-2-one>3-Hexyn-2-one,97%TIMTEC-BB SBB0090863-HEXYN-2-ONE, 97%3-HEXYN-2-ONE, 97%3-HEXYN-2-ONE, 97%3-HEXYN-2-ONE, 97%

AKOS015903605SY049753CS-0214885H0741D90939EN300-2009579

Database identifiers

CAS: 1679-36-3
PubChem CID: 137151
DTXSID: DTXSID4075114
EC Number: 679-962-4
Nikkaji: J256.571D

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 122

Physicochemical properties

Boiling point: 68 °C · 68 °C (50 mmHg)
Density: 0.878 · 0.878
refractive index: 1.441 · 1.4410
Flash point: 39 °C · 39 °C
storage temp.: Refrigerator (+4°C) + Flammables area
form: Liquid
color: Clear yellow
BRN: 1699613 · 1699613
InChI: 1S/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3
InChIKey: LTAPKZGQTMVYMX-UHFFFAOYSA-N
SMILES: CCC#CC(C)=O
EPA Substance Registry System: 3 · 3-Hexyn-2-one (1679-36-3)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H302-H315-H318-H331-H335
Precautionary statements: 210 · P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: T+,Xn
Risk Statements: 36 · 36/37/38-28-10-52-22
Safety Statements: 45 · 45-36/37/39-28A-26-16
RIDADR: 1224 · 1224
WGK Germany: 3 · WGK 3
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29141990 · 29141990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (85.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (85.7%)

Safety data

wgk: WGK 3
ridadr: 1224
hs_code: 29141990
risk_code: 36/37/38-28-10-52-22
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: T+,Xn
safety_code: 45-36/37/39-28A-26-16
hazard_class: 3
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H226-H302-H315-H318-H331-H335
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3
Precautionary statements: P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a