Basic information
- CAS
100582-16-9- Standard SMILES
CCCCCCCCNC(=O)C=CC(=O)O- InChIKey
PTDZPBBGCHHKCY-UHFFFAOYSA-N- Molecular formula
- C12H21NO3
- Average molar mass
- 227.3 g/mol
- Monoisotopic mass
- 227.15214353
Names & identifiers
- Preferred name
- 4-(Octylamino)-4-oxo-2-butenoic acid
- IUPAC
- 4-(octylamino)-4-oxobut-2-enoic acid
Names & synonyms
4-(Octylamino)-4-oxo-2-butenoic acid100582-16-9RefChem:2892534-(octylamino)-4-oxobut-2-enoic acidSCHEMBL5465011DTXSID101289458
Database identifiers
- CAS
100582-16-9- PubChem CID
- 243246
- DTXSID
DTXSID101289458- EC Number
- 652-147-0
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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