DL-alpha-Tocopheryl acetate

Synonyms: DL-alpha-Tocopheryl acetate, "[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate"

Source: DL-alpha-Tocopheryl acetate is a synthetic alpha-tocopheryl acetate (also called Vitamin E Acetate) and is an active ingredient for cosmetic products.

Identifiers:

IUPAC Name: [(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CAS Number: n/a
PubChem ID: 7059472
InChiKey: ZAKOWWREFLAJOT-BVXAZASISA-N
Canonical SMILES: CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C

Structural Properties:

Molecular Formula: C₃₁H₅₂O₃
Molecular Weight: 472,700

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 3
Number of atoms different from hydrogen: 34

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2D structure (.sdf)
3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Blum, K. M., Andersson, P. L., Ahrens, L., Wiberg, K., & Haglund, P. (2018). Persistence, mobility and bioavailability of emerging organic contaminants discharged from sewage treatment plants. Science of the Total Environment, 612, 1532-1542.

External Links

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2D-structure

3D-structure