Cas no 95385-43-6 (2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (2E)-)
95385-43-6 structure
Product Name:2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (2E)-
CAS No:95385-43-6
MF:C11H18O2
MW:182.259423732758
CID:1986191
Update Time:2024-12-25
2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (2E)- Chemical and Physical Properties
Names and Identifiers
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- 2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (2E)-
- 2-Butenoic acid, 2-methyl-, 3-hexen-1-yl ester, (2E)-
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- Inchi： 1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6?,10-5+
- InChI Key： JNWQKXUWZWKUAY-ZKELMAFTSA-N
- SMILES： C(OCCC=CCC)(=O)/C(/C)=C/C
Computed Properties
- Exact Mass: 182.131
- Monoisotopic Mass: 182.131
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 6
- Complexity: 202
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 2
- Topological Polar Surface Area: 26.3A^2
Experimental Properties
- Color/Form: 淡至 淡淡的黃色液體; 新鮮的 綠色, 植物 芳香
- Density: 0.951 g/mL at 25 °C(lit.)
- Boiling Point: 244.3 °C at 760 mmHg
- Flash Point: 106.2 °C
- Refractive Index: n20/D 1.46(lit.)
- PSA: 26.30000
- LogP: 2.85210
2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (2E)- 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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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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