Basic information
- CAS
72968-69-5- Standard SMILES
CC=Nc1ccccc1C(=O)OCCCCCC- InChIKey
SLZBWFCFGYFQBU-UHFFFAOYSA-N- Molecular formula
- C15H21NO2
- Average molar mass
- 247.33 g/mol
- Monoisotopic mass
- 247.15722891
Names & identifiers
- Preferred name
- Benzoic acid, 2-(ethylideneamino)-, hexyl ester
- IUPAC
- hexyl 2-(ethylideneamino)benzoate
- English name
- hexyl 2-(ethylideneamino)benzoate
- Molecular formula
- C15H21NO2
- Molecular weight
- 247.33
Names & synonyms
Hexyl 2-(ethylideneamino)benzoate72968-69-5Benzoic acid, 2-(ethylideneamino)-, hexyl esterEINECS 277-145-3DTXSID6072685RefChem:565454DTXCID2047438277-145-3SCHEMBL20471168SCHEMBL20471169SLZBWFCFGYFQBU-UHFFFAOYSA-NHexyl 2-(ethylideneamino)benzoate, EINECS 277-145-3, CID166378, Benzoic acid, 2-(ethylideneamino)-, hexyl ester, 72968-69-5
Show more names
2-(Ethylideneamino)benzoic acid hexyl ester
NS00012607
Database identifiers
- CAS
72968-69-5- PubChem CID
- 166378
- DTXSID
DTXSID6072685- EC Number
- 277-145-3
- Nikkaji
- J296.430I
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Boiling point
- 371.7 · 371.7±34.0 °C(Predicted)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
- pka
- 4.19 · 4.19±0.50(Predicted)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 6.206 · 6.206 (est)
- EPA Substance Registry System
- 2 · Benzoic acid, 2-(ethylideneamino)-, hexyl ester (72968-69-5)
- TSCA
- TSCA listed
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
This chemical does not meet GHS hazard criteria for 100% (114 of 114) of all reports.
Not Classified
Aggregated GHS information provided per 114 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Benzoic acid, 2-(ethylideneamino)-, hexyl ester
Other Safety InformationIMAP assessments - Benzoic acid, 2-(ethylideneamino)-, hexyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-(ethylideneamino)-, hexyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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