3-Oxocycloheptane-1-carboxylic acid
Basic information
- CAS
27531-68-6- Standard SMILES
O=C1CCCCC(C(=O)O)C1- InChIKey
WZVRSTGCESYYGK-UHFFFAOYSA-N- Molecular formula
- C8H12O3
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.07864424
Names & identifiers
- Preferred name
- 3-Oxocycloheptane-1-carboxylic acid
- IUPAC
- 3-oxocycloheptane-1-carboxylic acid
- English name
- 3-oxocycloheptanecarboxylic acid
- Molecular formula
- C8H12O3
- Molecular weight
- 156.18
Names & synonyms
27531-68-63-oxocycloheptane-1-carboxylic acidRefChem:504708967-774-83-Oxocycloheptanecarboxylic acid3-Oxo-cycloheptanecarboxylic acid3-Oxo-1-cycloheptanecarboxylic acidMFCD160360673-OxocycloheptanecarboxylicacidSCHEMBL29174145CBA53168SB36343
Show more names
Cycloheptanecarboxylic acid, 3-oxo-
DA-16854CS-0239703EN300-217985
Database identifiers
- CAS
27531-68-6- PubChem CID
- 12924367
- EC Number
- 967-774-8
- Nikkaji
- J2.929.437B
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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%)
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Related reactions
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Compound notes
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