4-(Dodecylamino)-4-oxobut-2-enoic acid
Basic information
- CAS
100581-97-3- Standard SMILES
CCCCCCCCCCCCNC(=O)C=CC(=O)O- InChIKey
OEWYPDFKPCJYMS-UHFFFAOYSA-N- Molecular formula
- C16H29NO3
- Average molar mass
- 283.41 g/mol
- Monoisotopic mass
- 283.21474379
Names & identifiers
- Preferred name
- 4-(Dodecylamino)-4-oxobut-2-enoic acid
- IUPAC
- 4-(dodecylamino)-4-oxobut-2-enoic acid
- English name
- (2E)-3-(dodecylcarbamoyl)prop-2-enoic acid
- Molecular formula
- C16H29NO3
- Molecular weight
- 283.41
Names & synonyms
100581-97-3SCHEMBL444527N-DODECYLMALEAMIC ACID(2E)-3-(dodecylcarbamoyl)prop-2-enoic acid
Database identifiers
- CAS
100581-97-3- PubChem CID
- 98023
- EC Number
- 666-081-5
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Melting point
- 92 · 92-93 °C(Solvent: Methanol)
- Boiling point
- 463.382 · 463.382±37.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.988 · 0.988±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.574 · 3.574±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 413 · H413-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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, P273, P280, P305+P351+P338, 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 CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H413-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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