Cas no 27185-77-9 (2-Cyclohexen-1-one,2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)-)
27185-77-9 structure
Product Name:2-Cyclohexen-1-one,2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)-
CAS No:27185-77-9
MF:C13H18O2
MW:206.280824184418
CID:281333
PubChem ID:5363876
Update Time:2025-04-19
2-Cyclohexen-1-one,2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Cyclohexen-1-one,2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)-
- 2,4,4-Trimethyl-3-(3-oxo-1-butenyl)-2-cyclohexen-1-one
- 2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one
- 3-Keto-β
- -ionone
- 27185-77-9
- 2,4,4-Trimethyl-3-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one
- (E)-2,4,4-Trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one
- CHEBI:211741
- EINECS 248-307-0
- EINECS 249-851-1
- (E)-3-oxo-beta-ionone
- 29790-29-2
- 2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
- 4-Oxo-beta-ionone
- 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)-
- DTXSID701017762
- SCHEMBL8390312
- 3-Keto-.beta.-ionone
- 2,4,4-trimethyl-3-[(E)-3-oxo-but-1-enyl]-cyclohex-2-en-1-one
- 2, 4, 4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
- 3-Oxo-.beta.-ionone
- 3-Oxo-b-ionone
- 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-
- (E)-2,4,4-Trimethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-one
- 4-Oxo-b-ionone
- NS00085207
- Q67879619
-
- Inchi： 1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+
- InChI Key： OBHGOXFSRVNKBS-AATRIKPKSA-N
- SMILES： O=C1C(C)=C(/C=C/C(C)=O)C(C)(C)CC1
Computed Properties
- Exact Mass: 206.13074
- Monoisotopic Mass: 206.131
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 357
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 34.1A^2
- XLogP3: 1.8
Experimental Properties
- Color/Form: It has a strong sweet and flue-cured tobacco aroma
- Density: 1.03
- Boiling Point: 323.4°Cat760mmHg
- Flash Point: 121.1°C
- Refractive Index: 1.53
- PSA: 34.14
2-Cyclohexen-1-one,2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)- Related Literature
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
-
Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
-
Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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