Cas no 64769-00-2 (Heptanoic acid, 2-(acetyloxy)-)
64769-00-2 structure
Product Name:Heptanoic acid, 2-(acetyloxy)-
CAS No:64769-00-2
MF:C9H16O4
MW:188.220943450928
CID:417464
PubChem ID:12743640
Update Time:2025-04-19
Heptanoic acid, 2-(acetyloxy)- Chemical and Physical Properties
Names and Identifiers
-
- Heptanoic acid, 2-(acetyloxy)-
- 2-acetyloxyheptanoic acid
- 64769-00-2
- SCHEMBL468861
- 2-acetoxy-heptanoic acid
- DTXSID50508703
- 2-(acetyloxy)heptanoic acid
- 2-acetoxyheptanoic acid
-
- Inchi： 1S/C9H16O4/c1-3-4-5-6-8(9(11)12)13-7(2)10/h8H,3-6H2,1-2H3,(H,11,12)
- InChI Key： KZQHUDDHYNTYGV-UHFFFAOYSA-N
- SMILES： O(C(C)=O)C(C(=O)O)CCCCC
Computed Properties
- Exact Mass: 188.10488
- Monoisotopic Mass: 188.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 7
- Complexity: 177
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 63.6?2
Experimental Properties
- PSA: 63.6
Heptanoic acid, 2-(acetyloxy)- Related Literature
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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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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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