Basic information
- CAS
16729-22-9- Standard SMILES
CC1=CCCC(C)(C)/C1=C/C=C(C)/C=C/C=C(\C)CCO- InChIKey
LWSSYLJSLZBNKE-YIAYGWAFSA-N- Molecular formula
- C20H30O
- Average molar mass
- 286.5 g/mol
- Monoisotopic mass
- 286.22966558
Names & identifiers
- Preferred name
- 4,14-Retro-retinol
- IUPAC
- (3E,5E,7E,9Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-ol
- English name
- (3E,5E,7E)-9-[(3E)-2,4,4-Trimethyl-1-cyclohexen-3-ylidene]-3,7-dimethylnona-3,5,7-trien-1-ol
- Molecular formula
- C20H30O
- Molecular weight
- 286.45
Names & synonyms
4,14-Retro-retinol16729-22-9DTXSID80418821RefChem:284383DTXCID40369668LWSSYLJSLZBNKE-YIAYGWAFSA-Nall-trans-Retro Retinolretro-Vitamin A(3E,5E,7E,9Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-olVitamin A EP Impurity CRetroretinolSCHEMBL16186107
Show more names
Vitamin A Impurity CRetinol EP Impurity Call-trans-retro-Vitamin AVitamin A impurity C (EP）all-trans-Retro Retinol DiscontinuedVitamin A Impurity C (retro-Vitamin A)Vitamin A Impurity 3 (retro-Vitamin A)
FR59825Vitamin A EP Impurity C(retro-vitamin A)CS-0166198Vitamin A EP Impurity C(Mixture of E/Z Isomers)(6Z,8E,10E,12E)-4,5-Didehydro-5,14-dihydroretinol(3E,5E,7E,9Z)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-ol (Vitamin Impurity(6Z,8E,10E,12E)-4,5,6,7,8,9,10,11,12,13-Decadehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinol #retro-Vitamin A (7CI); 4,14-Retroretinol; all-trans-Retroretinol; retro-Vitamin A, all-trans-; Retroretinol; (5E,7E,9Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-ol
Database identifiers
- CAS
16729-22-9- PubChem CID
- 5378255
- DTXSID
DTXSID80418821
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Boiling point
- 422.072 · 422.072±14.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.955 · 0.955±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.825 · 14.825±0.10(predicted)
- InChI
- InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-12,21H,7,13-15H2,1-5H3/b8-6+,16-11+,17-9+,19-12-
- InChIKey
- LWSSYLJSLZBNKE-LPWVNZKKSA-N
- SMILES
- C(O)C/C(/C)=C/C=C/C(/C)=C/C=C1\C(C)(C)CCC=C\1C
Chemistry & industry
Applications
UsesA degradation product of Vitamin A (R252000). Vitamin A impurity.
Upstream & downstream products
Upstream raw materials
Suppliers25 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
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Related reactions
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Compound notes
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