4-Oxononanoic acid
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Basic information
- CAS
6064-52-4- Standard SMILES
CCCCCC(=O)CCC(=O)O- InChIKey
PRDIIROHTWNJDB-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Overview
3-caproyl propionic acid is an oxo carboxylic acid.
Names & identifiers
- Preferred name
- 4-Oxononanoic acid
- IUPAC
- 4-oxononanoic acid
- English name
- 4-OXONONANOIC ACID
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
4-OXONONANOIC ACID6064-52-44-Oxopelargonic acid4-ketononanoic acidNonanoic acid, 4-oxo-2P2N5565DEDTXSID50209445RefChem:526209DTXCID701319364-oxo-nonanoic acid3-caproyl propionic acidMFCD00138072
Show more names
4-Ketopelargonic acid
Nonanoicacid, 4-oxo-UNII-2P2N5565DESCHEMBL449947orb3171744CHEBI:179514LMFA01060023AKOS010909535DB-229203
Database identifiers
- CAS
6064-52-4- PubChem CID
- 22433
- DTXSID
DTXSID50209445- ChEBI
CHEBI:179514- UNII
- 2P2N5565DE
- EC Number
- 806-154-2
- Nikkaji
- J206.106F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Physicochemical properties
- FDA UNII
- 2 P2N5565DE · 2P2N5565DE
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: 3-caproyl propionic acid is an oxo carboxylic acid.
Related reactions
5 records
Compound notes
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