8-Oxabicyclo[3.2.1]oct-6-en-3-one

HCID 557672

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 40458-77-3
Standard SMILES: O=C1CC2C=CC(C1)O2
InChIKey: DJXYBPVHUSVRLJ-UHFFFAOYSA-N
Molecular formula: C7H8O2
Average molar mass: 124.14 g/mol
Monoisotopic mass: 124.0524295

Names & identifiers

Preferred name: 8-Oxabicyclo[3.2.1]oct-6-en-3-one
IUPAC: 8-oxabicyclo[3.2.1]oct-6-en-3-one
English name: 8-oxa-bicyclo[3.2.1]oct-6-en-3-one
Molecular formula: C7H8O2
Molecular weight: 124.14

Names & synonyms

8-Oxabicyclo[3.2.1]oct-6-en-3-one40458-77-3DTXSID903396598-Oxabicyclo(3.2.1)oct-6-en-3-oneRefChem:312269DTXCID80290740868-409-4DJXYBPVHUSVRLJ-UHFFFAOYSA-N8-oxa-bicyclo[3.2.1]oct-6-en-3-oneMFCD19300741SCHEMBL1565415AKOS022504456

Show more names

(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one

SB220783-Oxo-8-oxabicyclo[3.2.1]oct-6-eneAS-51410SY098239CS-0049938EN300-178141P12615AMY34020

Database identifiers

CAS: 40458-77-3
PubChem CID: 557672
DTXSID: DTXSID90339659
EC Number: 868-409-4
Nikkaji: J469.712J

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 156

Physicochemical properties

Melting point: 36 · 36-38 °C
Boiling point: 110 · 110-130 °C(Press: 11 Torr)
Density: 1.196 · 1.196±0.06 g/cm3(Predicted)
storage temp.: 0 · Store at 0-8 °C
Appearance: yellow solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501