(S)-octinoxate
Basic information
- CAS
5466-77-3- Standard SMILES
CCCC[C@H](CC)COC(=O)/C=C/c1ccc(OC)cc1- InChIKey
YBGZDTIWKVFICR-VOMSXAGXSA-N- Molecular formula
- C18H26O3
- Average molar mass
- 290.4 g/mol
- Monoisotopic mass
- 290.18819469
Overview
See also: Octinoxate (annotation moved to).
Names & identifiers
- Preferred name
- (S)-octinoxate
- IUPAC
- [(2S)-2-ethylhexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
- English name
- Octyl 4-methoxycinnamate
- Molecular formula
- C18H26O3
- Molecular weight
- 290.4
Names & synonyms
(S)-octinoxate5466-77-3OCTINOXATE, (S)-BIDD:ER0152Octyl methoxy cinnamate (OMC)SCHEMBL15803545X279J6U828Q272934022-PROPENOIC ACID, 3-(4-METHOXYPHENYL)-, 2-ETHYLHEXYL ESTER, (2E)-, (S)-OctinoxateOMCOCTYL METHOXYCINNAMATE
Show more names
2-ETHYLHEXYL TRANS-4-METHOXYCINNAMATEMC80Neo Heliopan AV2-ETHYLHEXYL 4-METHOXYCINNAMATEPARSOL MCX2-ETHYLHEXYL P-METHOXYCINNAMATEUvinul MC 80
Database identifiers
- CAS
5466-77-3- PubChem CID
- 11044481
- UNII
- X279J6U828
- EC Number
- 226-775-7
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 304
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsUv filter; Uv absorber
FragrancesFragrance Ingredient (2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester) -> IFRA transparency List
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- -25 ℃ · <-25℃
- Boiling point
- 198 · 198-200°C
- Density
- 1.01 · 1.01
- refractive index
- 1.55 · 1.55
- Flash point
- 193 °C · 193 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- clear liquid
- color
- Colorless to Yellow to Green
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 92.2% (1853 of 2010) of all reports.
Not Classified
Aggregated GHS information provided per 2010 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Other Safety InformationIMAP assessments - 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester: Human health tier II assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- nwg
- tsca
- TSCA listed
- rtecs
- UD3392732
- hs_code
- 29189090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 8,269,659 lb
Consumer UsesFragrance
Industry UsesFragrance
Use Classification
Fragrance Ingredients
Cosmetics -> Uv filter; Uv absorber
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester: ACTIVE
Applications
Uses2-Ethylhexyl 4-Methoxycinnamate is an UV induced cyclobutane pyrimidine dimer (CDP) formation inhibitior.
Usesoctinoxate is the drug name for the sunscreen chemical generally known as octyl methoxycinnamate and ethylhexyl methoxycinnamate.
Uses2-Ethylhexyl-4-methoxy-cinnamate is used as UV-B-absorbing agent in sunscreens and cosmetic creams, lotions, lipsticks, sun oils, etc.
General DescriptionColorless to pale yellow viscous liquid.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Octyl 4-methoxycinnamic acid is a cinnamate ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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