1,2-Cycloheptanedione

HCID 76365

Notes Reactions

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Basic information

CAS: 3008-39-7
Standard SMILES: O=C1CCCCCC1=O
InChIKey: SLOCIJOTBVAMAJ-UHFFFAOYSA-N
Molecular formula: C7H10O2
Average molar mass: 126.15 g/mol
Monoisotopic mass: 126.06807956

Names & identifiers

Preferred name: 1,2-Cycloheptanedione
IUPAC: cycloheptane-1,2-dione
English name: cycloheptane-1,2-dione
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

1,2-Cycloheptanedione3008-39-7EINECS 221-121-7DTXSID9062778RefChem:71754DTXCID9038131cycloheptane-1,2-dioneMFCD00046507cycloheptadioneSCHEMBL1552637DAA00839AKOS006272623

Show more names

SY274002CS-0242867NS00028841E85735EN300-256325

Database identifiers

CAS: 3008-39-7
PubChem CID: 76365
DTXSID: DTXSID9062778
EC Number: 221-121-7
Nikkaji: J80.613G

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: 9
Formal charge: 0
Complexity: 122

Physicochemical properties

Melting point: -40 °C · -40°C
Boiling point: 194.28 °C · 194.28°C (rough estimate)
Density: 1.0583 · 1.0583
refractive index: 1.4689 · 1.4689 (estimate)
solubility: Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Yellow
EPA Substance Registry System: 1 · 1,2-Cycloheptanedione (3008-39-7)
TSCA: TSCA listed

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.