Tocopheryl Phosphate
Basic information
- CAS
38976-17-9- Standard SMILES
Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2- InChIKey
JUIUXBHZFNHITF-IEOSBIPESA-N- Molecular formula
- C29H51O5P
- Average molar mass
- 510.7 g/mol
- Monoisotopic mass
- 510.34741172
Names & identifiers
- Preferred name
- Tocopheryl Phosphate
- IUPAC
- [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] dihydrogen phosphate
- English name
- [2R-(4R*,8R*)]-(±)-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl dihydrogen phosphate
- Molecular formula
- C29H51O5P
- Molecular weight
- 510.69
Names & synonyms
tocopheryl phosphateRefChem:898540alpha-Tocopherol, phosphateD-alpha-Tocopherol phosphateV7EZ83SETP[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] dihydrogen phosphate71276-50-1CHEMBL4211176D-.ALPHA.-TOCOPHEROL PHOSPHATErel-(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl dihydrogen phosphate2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, 6-(dihydrogen phosphate), (2R)-2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, dihydrogen phosphate, (2R)-
Show more names
CS-1201Einecs 254-231-9vitamin E phosphateα-Tocopherol phosphateα-Tocopherol phosphate-d6DL-α-Tocopheryl phosphateDL-α-Tocopherol phosphatealpha-tocopherol phosphaterac-(2R*)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R*,8R*)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol phosphate
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, dihydrogen phosphate, (2R-(2R*(4R*,8R*)))-6-CHROMANOL, 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-, DIHYDROGEN PHOSPHATE[2R-(4R*,8R*)]-(+/-)-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl dihydrogen phosphatealpha-Tocopherol phosphate, d-UNII-V7EZ83SETPalpha-Tocopherol (phosphate)alpha-Tocopheryl phosphate, d-C29H51O5P
Database identifiers
- CAS
38976-17-9、71276-50-1- PubChem CID
- 94493
- DTXSID
DTXSID50221445- ChEMBL
CHEMBL4211176- UNII
- P7Q15MLX1X、V7EZ83SETP
- Nikkaji
- J313.906I
Properties
Computed structural properties
- XLogP
- 9.4
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 14
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 663
Experimental & physicochemical properties
CosmeticsCosmetic ingredients (Tocopheryl Phosphate) -> CIR (Cosmetic Ingredient Review)
Physicochemical properties
- Boiling point
- 615.3 · 615.3±65.0 °C(Predicted)
- Density
- 1.04 · 1.040±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 100 mg/mL · DMSO: ≥ 100 mg/mL (195.81 mM); Water: < 0.1 mg/mL (insoluble)
- form
- Solid
- pka
- 1 · 1+-.0.10(Predicted)
- color
- White to khaki
- InChIKey
- JUIUXBHZFNHITF-SBFBBCEENA-N
- SMILES
- [C@@]1(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2=C(C)C(C)=C(OP(O)(O)=O)C(C)=C2CC1 |&1:0,5,10,r|
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 Q15MLX1X · P7Q15MLX1X
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
- hs_code
- 9999999999
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Tocopheryl Phosphate
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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