Cas no 72218-58-7 (1-Heptanol, 3-methyl-,1-acetate)
72218-58-7 structure
Product Name:1-Heptanol, 3-methyl-,1-acetate
CAS No:72218-58-7
MF:C10H20O2
MW:172.264603614807
CID:549279
PubChem ID:537686
Update Time:2025-04-19
1-Heptanol, 3-methyl-,1-acetate Chemical and Physical Properties
Names and Identifiers
-
- 1-Heptanol, 3-methyl-,1-acetate
- 3-methylheptyl acetate
- 1-Heptanol,3-methyl-, acetate (9CI)
- NS00096164
- DTXSID20336979
- 3-methyl heptyl acetate
- SCHEMBL6106385
- SFCRZVSQIVWLKR-UHFFFAOYSA-N
- CHEBI:87326
- Q27159528
- 1-Heptanol, 3-methyl-, 1-acetate
- 72218-58-7
-
- Inchi： 1S/C10H20O2/c1-4-5-6-9(2)7-8-12-10(3)11/h9H,4-8H2,1-3H3
- InChI Key： SFCRZVSQIVWLKR-UHFFFAOYSA-N
- SMILES： O(C(C)=O)CCC(C)CCCC
Computed Properties
- Exact Mass: 172.146329876g/mol
- Monoisotopic Mass: 172.146329876g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 7
- Complexity: 121
- 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: 3.4
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.8771 (estimate)
- Melting Point: -65.75°C (estimate)
- Boiling Point: 202.6°C (estimate)
- Refractive Index: 1.4063 (estimate)
1-Heptanol, 3-methyl-,1-acetate Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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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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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
72218-58-7 (1-Heptanol, 3-methyl-,1-acetate) Related Products
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