Cas no 84605-12-9 (13-Docosenoic acid,13-docosen-1-yl ester)
84605-12-9 structure
Product Name:13-Docosenoic acid,13-docosen-1-yl ester
CAS No:84605-12-9
MF:C44H84O2
MW:645.136574745178
CID:727500
PubChem ID:6365981
Update Time:2025-04-19
13-Docosenoic acid,13-docosen-1-yl ester Chemical and Physical Properties
Names and Identifiers
-
- 13-Docosenoic acid,13-docosen-1-yl ester
- [(E)-docos-13-enyl] (E)-docos-13-enoate
- DTXSID201019806
- 84605-12-9
- Docos-13-enyl docos-13-enoate
- EINECS 283-389-1
- SCHEMBL11909698
- brassidyl brassidate
-
- Inchi： 1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3/b19-17+,20-18+
- InChI Key： BZUVPTAFNJMPEZ-XPWSMXQVSA-N
- SMILES： O(C(CCCCCCCCCCC/C=C/CCCCCCCC)=O)CCCCCCCCCCCC/C=C/CCCCCCCC
Computed Properties
- Exact Mass: 644.647132
- Monoisotopic Mass: 644.647132
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 46
- Rotatable Bond Count: 40
- Complexity: 621
- 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: 19.8
Experimental Properties
- Density: 0.865
- Boiling Point: 668.1°C at 760 mmHg
- Flash Point: 15.3°C
- Refractive Index: 1.469
13-Docosenoic acid,13-docosen-1-yl ester Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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