Basic information
- CAS
72894-12-3- Standard SMILES
CCCCCCCCC=Nc1ccccc1C(=O)OC- InChIKey
KRMRLVKJOSLHQF-UHFFFAOYSA-N- Molecular formula
- C17H25NO2
- Average molar mass
- 275.4 g/mol
- Monoisotopic mass
- 275.18852904
Names & identifiers
- Preferred name
- Benzoic acid, 2-(nonylideneamino)-, methyl ester
- IUPAC
- methyl 2-(nonylideneamino)benzoate
- English name
- methyl 2-(nonylideneamino)benzoate
- Molecular formula
- C17H25NO2
- Molecular weight
- 275.39
Names & synonyms
Methyl 2-(nonylideneamino)benzoate72894-12-3Benzoic acid, 2-(nonylideneamino)-, methyl ester2-(Nonylideneamino)benzoic acid, methyl esterEINECS 276-963-8DTXSID1072630RefChem:565461DTXCID9047382276-963-8methyl (E)-2-(nonylideneamino)benzoateSCHEMBL3504450KRMRLVKJOSLHQF-UHFFFAOYSA-N
Show more names
nonanal / methyl anthranilate schiff's base2-(nonylideneamino)-benzoic acid methyl ester
NS00013034
Database identifiers
- CAS
72894-12-3- PubChem CID
- 166343
- DTXSID
DTXSID1072630- EC Number
- 276-963-8
- Nikkaji
- J318.878G
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 289
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Methyl 2-(nonylideneamino)benzoate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 399.707 · 399.707±34.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.968 · 0.968±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.3 · 4.300±0.50(predicted)
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet floral orangeflower rose aldehydic
- Odor Type
- floral
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 7.225 · 7.225 (est)
- EPA Substance Registry System
- 2 · Benzoic acid, 2-(nonylideneamino)-, methyl ester (72894-12-3)
- 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% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Benzoic acid, 2-(nonylideneamino)-, methyl ester
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzoic acid, 2-(nonylideneamino)-, methyl ester: ACTIVE
Suppliers1 total
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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