CAS 3278-94-2 1,8,8-Trimethylbicyclo[3.2.1]octane-2,4-dione (HCID 137876)

Substructure search Find similar structures

Basic information

CAS: 3278-94-2
Standard SMILES: CC12CCC(C(=O)CC1=O)C2(C)C
InChIKey: ZTIUZVPQAUZNLG-UHFFFAOYSA-N
Molecular formula: C11H16O2
Average molar mass: 180.24 g/mol
Monoisotopic mass: 180.11502975

Names & identifiers

Preferred name: 1,8,8-Trimethylbicyclo[3.2.1]octane-2,4-dione
IUPAC: 1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

Names & synonyms

1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dioneDTXSID409544371,8,8-Trimethylbicyclo(3.2.1)octane-2,4-dioneRefChem:417863DTXCID801382457982-762-23278-94-2MLS002706836NSC118846SCHEMBL247096SCHEMBL415670Bicyclo(3.2.1)octane-2,4-dione, 1,8,8-trimethyl-

Show more names

CHEMBL2139809ZTIUZVPQAUZNLG-UHFFFAOYSA-NDAA27894NSC 118846NSC-118846SMR001574235CS-0246257EN300-321000

Database identifiers

CAS: 3278-94-2
PubChem CID: 137876
DTXSID: DTXSID40954437
ChEMBL: CHEMBL2139809
EC Number: 982-762-2

Properties

Computed structural propertiesFilling in

XLogP: 1.7
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 290

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.