Bicyclo(3.2.1)octane-2,4-dione

HCID 144686

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Basic information

CAS: 74896-14-3
Standard SMILES: O=C1CC(=O)C2CCC1C2
InChIKey: VCYHIHMHWASQAB-UHFFFAOYSA-N
Molecular formula: C8H10O2
Average molar mass: 138.16 g/mol
Monoisotopic mass: 138.06807956

Names & identifiers

Preferred name: Bicyclo(3.2.1)octane-2,4-dione
IUPAC: bicyclo[3.2.1]octane-2,4-dione
English name: bicyclo[3.2.1]octane-2,4-dione
Molecular formula: C8H10O2
Molecular weight: 138.16

Names & synonyms

Bicyclo[3.2.1]octane-2,4-dione74896-14-3Bicyclo(3.2.1)octane-2,4-dioneDTXSID50996388bicyclo[3.2.1]octan-2,4-dioneBicyclo(3.2.1)octan-2,4-dioneRefChem:119724DTXCID901423406616-163-1MFCD24504246SCHEMBL1256522,4-dioxobicyclo[3.2.1]octane

Show more names

EX-A3045AKOS025149197DS-20195SY300100CS-0060749W16850Bicyclo[3.2.1]?octane-?2,?4-?dionebicyclo[3,2,1]octane-

Database identifiers

CAS: 74896-14-3
PubChem CID: 144686
DTXSID: DTXSID50996388
EC Number: 616-163-1
Nikkaji: J2.716.442K

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 175

Physicochemical properties

Melting point: 123.5 °C · 123.5 °C
Boiling point: 275.8 · 275.8±13.0 °C(Predicted)
Density: 1.191 · 1.191±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 10.3 · 10.30±0.20(Predicted)
color: Pale Beige to Light Brown
InChI: InChI=1S/C8H10O2/c9-7-4-8(10)6-2-1-5(7)3-6/h5-6H,1-4H2
InChIKey: VCYHIHMHWASQAB-UHFFFAOYSA-N
SMILES: C12CC(CC1)C(=O)CC2=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362