Basic information
- CAS
6818-07-1- Standard SMILES
CC(=O)C(C)CCC(=O)O- InChIKey
IEHMHYAHHVRZIF-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Names & identifiers
- Preferred name
- 4-Methyl-5-oxohexanoic acid
- IUPAC
- 4-methyl-5-oxohexanoic acid
Names & synonyms
4-methyl-5-oxohexanoic acid6818-07-1DTXSID80385180RefChem:294380DTXCID30336203829-758-8Hexanoic acid, 4-methyl-5-oxo-ERG240starbld0037654Acridine Related Compound 8SCHEMBL2344610IEHMHYAHHVRZIF-UHFFFAOYSA-N
Show more names
AKOS0063762353-methyl-4-oxopentane-1-carboxylic acid3-methyl-4-oxo-pentane-1-carboxylic acidCS-0253545EN300-6468985
Database identifiers
- CAS
6818-07-1- PubChem CID
- 2828152
- DTXSID
DTXSID80385180- EC Number
- 829-758-8
- Nikkaji
- J1.680.152F
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
1 records
Compound notes
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