Cas no 2726-44-5 (1-Penten-3-one,1-(1,3-benzodioxol-5-yl)-4-methyl-)
2726-44-5 structure
Product Name:1-Penten-3-one,1-(1,3-benzodioxol-5-yl)-4-methyl-
CAS No:2726-44-5
MF:C13H14O3
MW:218.248464107513
CID:256893
PubChem ID:6444513
Update Time:2025-04-19
1-Penten-3-one,1-(1,3-benzodioxol-5-yl)-4-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1-Penten-3-one,1-(1,3-benzodioxol-5-yl)-4-methyl-
- (E)-1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-one
- 5-19-04-00344 (Beilstein Handbook Reference)
- BRN 0015219
- 4-Methyl-1-(3,4-methylenedioxyphenyl)-1-penten-3-one
- SCHEMBL2622479
- 4-Methyl-1-[3,4-(methylenebisoxy)phenyl]-1-penten-3-one
- 1-Penten-3-one, 1-(1,3-benzodioxol-5-yl)-4-methyl-
- (E)-1-(benzo[d][1,3]dioxol-6-yl)-4-methylpent-1-en-3-one
- 2726-44-5
- 1-Penten-3-one, 4-methyl-1-(3,4-methylenedioxyphenyl)-
- (E)-1-(1, 3-benzodioxol-5-yl)-4-methylpent-1-en-3-one
-
- Inchi： 1S/C13H14O3/c1-9(2)11(14)5-3-10-4-6-12-13(7-10)16-8-15-12/h3-7,9H,8H2,1-2H3/b5-3+
- InChI Key： ADEXKEAIUZGTEJ-HWKANZROSA-N
- SMILES： O1COC2C=CC(/C=C/C(C(C)C)=O)=CC1=2
Computed Properties
- Exact Mass: 218.09432
- Monoisotopic Mass: 218.094294
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 283
- 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
- XLogP3: 3.2
- Topological Polar Surface Area: 35.5
Experimental Properties
- Density: 1.157
- Boiling Point: 352.1°C at 760 mmHg
- Flash Point: 158°C
- Refractive Index: 1.573
- PSA: 35.53
1-Penten-3-one,1-(1,3-benzodioxol-5-yl)-4-methyl- Related Literature
-
Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
-
Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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