Cas no 76649-17-7 (2-Pentenoic acid,2-methyl-, (3Z)-3-hexen-1-yl ester)
76649-17-7 structure
Product Name:2-Pentenoic acid,2-methyl-, (3Z)-3-hexen-1-yl ester
CAS No:76649-17-7
MF:C12H20O2
MW:196.286004066467
CID:565426
PubChem ID:20839647
Update Time:2025-04-19
2-Pentenoic acid,2-methyl-, (3Z)-3-hexen-1-yl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Pentenoic acid,2-methyl-, (3Z)-3-hexen-1-yl ester
- CIS-3-HEXENYL 2-METHYL-2-PENTENOATE
- cis-3-hexen-1yl 2-methylpent-2-en-1-oate
- 76649-17-7
- 2-Pentenoic acid 2-methyl-(3Z)-3-hexenyl ester
- AKOS006280953
- [(Z)-hex-3-enyl] (E)-2-methylpent-2-enoate
-
- Inchi： 1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h6-7,9H,4-5,8,10H2,1-3H3/b7-6-,11-9+
- InChI Key： RTISFZCHFHFOOK-SXWITGCCSA-N
- SMILES： O(C(/C(/C)=C/CC)=O)CC/C=C\CC
Computed Properties
- Exact Mass: 196.14600
- Monoisotopic Mass: 196.14633
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 7
- Complexity: 214
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 26.3
- XLogP3: 3.5
Experimental Properties
- Density: 0.904
- Boiling Point: 263.1°C at 760 mmHg
- Flash Point: 116.6°C
- Refractive Index: 1.459
- PSA: 26.30000
- LogP: 3.24220
2-Pentenoic acid,2-methyl-, (3Z)-3-hexen-1-yl ester Related Literature
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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