Basic information
- CAS
86362-36-9- Standard SMILES
Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2- InChIKey
MSCCTZZBYHQMQJ-UHFFFAOYSA-N- Molecular formula
- C35H53NO3
- Average molar mass
- 535.8 g/mol
- Monoisotopic mass
- 535.40254456
Overview
See also: Tocopheryl Nicotinate (annotation moved to).
Names & identifiers
- Preferred name
- 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate
- IUPAC
- [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
- English name
- 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate
- Molecular formula
- C35H53NO3
- Molecular weight
- 535.8
Names & synonyms
EINECS 289-227-63,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinateRefChem:486086289-227-686362-36-9tocopherol nicotinateJuvela nicotinateMFCD03548047C35H53NO3HijuvenSCHEMBL73877SCHEMBL31296055
Show more names
DL-α-tocopherol nicotinateDL-alpha-Tocopherol Nicotinate-d9Vitamin E Nicotinicate Impurity 23-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester
DTXSID408606003-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R-[2R*(4R*,8R*)]]-AKOS015963784[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] pyridine-3-carboxylate[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylateNS00088172NS00092269
Database identifiers
Properties
Computed structural properties
- XLogP
- 11.4
- Topological polar surface area
- 48.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 15
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 725
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 395 ℃ · 395℃ at 101.3kPa
- Density
- 0.97 at · 0.97 at 50℃
- vapor pressure
- 0 · 0-0Pa at 20-50℃
- form
- Liquid
- pka
- 3.03 · 3.03±0.10(Predicted)
- Cosmetics Ingredients Functions
- SKIN PROTECTINGANTIOXIDANTSKIN CONDITIONING
- LogP
- 12.52 at · 12.52 at 20℃ and pH7
- REACH Registrations
- Active
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% (38 of 38) of all reports.
Not Classified
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 02-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/28133
Hazard Classes and CategoriesNot Classified
Safety data
- REACH Registrations
- Active
Chemistry & industry
Applications
Description[2R-[2R*(4R*,8R*)]]-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate / [2R*(4R*,8R*)]-(.+-.)-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate
Upstream & downstream products
Upstream raw materials
Suppliers5 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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