13-Oxopentadecanoic acid
Basic information
- CAS
2389-03-9- Standard SMILES
CCC(=O)CCCCCCCCCCCC(=O)O- InChIKey
SJVZTTOSOYROOH-UHFFFAOYSA-N- Molecular formula
- C15H28O3
- Average molar mass
- 256.38 g/mol
- Monoisotopic mass
- 256.20384475
Names & identifiers
- Preferred name
- 13-Oxopentadecanoic acid
- IUPAC
- 13-oxopentadecanoic acid
- English name
- 13-Oxopentadecanoic acid
- Molecular formula
- C15H28O3
- Molecular weight
- 256.38
Names & synonyms
13-oxopentadecanoic AcidRefChem:4374322389-03-9660-909-9SCHEMBL7820634AKOS024339775Pentadecanoic acid, 13-oxo-
Database identifiers
- CAS
2389-03-9- PubChem CID
- 4452533
- EC Number
- 660-909-9
- Nikkaji
- J206.170H
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 82 · 82.0-83.5 °C
- Boiling point
- 390.2 · 390.2±15.0 °C(Predicted)
- Density
- 0.957 · 0.957±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
- Hazard statements
- 413 · H413
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, 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.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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