Cas no 16840-81-6 (3',4'-Didehydro-beta,(-caroten-4-one)
16840-81-6 structure
Product Name:3',4'-Didehydro-beta,(-caroten-4-one
CAS No:16840-81-6
MF:C40H52O
MW:548.840291976929
CID:1998447
PubChem ID:87442439
Update Time:2025-04-21
3',4'-Didehydro-beta,(-caroten-4-one Chemical and Physical Properties
Names and Identifiers
-
- 3',4'-Didehydro-beta,(-caroten-4-one
- 3',4'-Didehydro-beta,psi-caroten-4-one
- 16840-81-6
- SCHEMBL2832602
- 4-ketotorulene
- 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
- 3-((1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one
-
- Inchi： 1S/C40H52O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-28H,29-30H2,1-10H3
- InChI Key： PQLCIULTTLEVLF-UHFFFAOYSA-N
- SMILES： C(=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)(C)CCC(=O)C=1C)/C=C(\C)/C
Computed Properties
- Exact Mass: 548.401816278Da
- Monoisotopic Mass: 548.401816278Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 41
- Rotatable Bond Count: 12
- Complexity: 1300
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 11
- Undefined Bond Stereocenter Count: 0
- XLogP3: 12.645
- Topological Polar Surface Area: 17.1?2
3',4'-Didehydro-beta,(-caroten-4-one Related Literature
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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