Cas no 110600-71-0 ((2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol)
110600-71-0 structure
Product Name:(2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol
CAS No:110600-71-0
MF:C16H26O3
MW:266.375845432281
CID:158553
Update Time:2024-02-28
(2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Propanediol,3-[(1Z,5Z)-1,5-tridecadien-3-ynyloxy]-, (2S)- (9CI)
- (2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol
- (-)-Raspailyne B2
- 1,2-Propanediol,3-(1,5-tridecadien-3-ynyloxy)-, [S-(Z,Z)]-
- Raspailyne B2
- CID 101834989
- 1,2-Propanediol, 3-[(1Z,5Z)-1,5-tridecadien-3-ynyloxy]-, (2S)- (9CI)
-
- Inchi: 1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15-16(18)14-17/h8-9,12-13,16-18H,2-7,14-15H2,1H3/b9-8+,13-12+/t16-/m0/s1
- InChI Key: GTUVAFBOEGIOIW-CMEKSAQUSA-N
- SMILES: O(/C=C/C#C/C=C/CCCCCCC)C[C@H](CO)O
Computed Properties
- Exact Mass: 266.188
- Monoisotopic Mass: 266.188
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 10
- Complexity: 306
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 49.7
Experimental Properties
- Density: 1.005±0.06 g/cm3(Predicted)
- Boiling Point: 418.4±45.0 °C(Predicted)
- pka: 13.38±0.20(Predicted)
(2S,5Z,9Z)-4-Oxa-5,9-heptadecadien-7-yne-1,2-diol Related Literature
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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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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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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