2-Butenoic acid, octyl ester
Basic information
- CAS
22874-79-9- Standard SMILES
CC=CC(=O)OCCCCCCCC- InChIKey
HULBECQFWZPEBI-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- 2-Butenoic acid, octyl ester
- IUPAC
- octyl but-2-enoate
- English name
- OCTYL-CROTONATE
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
2-Butenoic acid, octyl esterOctyl 2-butenoate22874-79-9EINECS 245-279-1NSC 67892AI3-06057DTXSID3051880RefChem:86002DTXCID1030440245-279-1octyl but-2-enoateOctyl crotonate
Show more names
OCTYL-CROTONATEOctyl-2-butenoat2-Butenoicacid,octylester
Crotonic acid, octyl esterNCIOpen2_000807but-2-enoic acid octyl esterSCHEMBL1067419SCHEMBL11456498SCHEMBL21799306NS00013091
Database identifiers
- CAS
22874-79-9- PubChem CID
- 90848
- DTXSID
DTXSID3051880- EC Number
- 245-279-1
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Octyl crotonate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 255 ℃ · 255℃
- Density
- 886 · O.886
- Flash point
- 119 ℃ · 119℃
- Odor
- 100 % · at 100.00 %. fruity with hay quality, winey with mushroom note, slightly harsh and chemical
- Odor Type
- fruity
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 7.158 · 7.158 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2-Butenoic acid, octyl ester (22874-79-9)
- 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% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Butenoic acid, octyl ester
2-Butenoic acid, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Butenoic acid, octyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Butenoic acid, octyl ester: ACTIVE
Related reactions
2 records
Compound notes
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