acetic acid hex-4-en-2-yl ester
- Iupac Name：hex-4-en-2-yl acetate
- CAS No.: 20591-83-7
- Molecular Weight：142.20
- Modify Date.: 2022-07-23 10:56
1. Names and Identifiers
- 1.1 Name
- acetic acid hex-4-en-2-yl ester
- 1.2 CAS No.
- 20591-83-7
- 1.3 CID
- 53762190
- 1.4 Molecular Formula
- C8H14O2 (isomer)
- 1.5 Inchi
- InChI=1S/C8H14O2/c1-4-5-6-7(2)10-8(3)9/h4-5,7H,6H2,1-3H3
- 1.6 InChIkey
- DIRLWBMMXWTRSU-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- CC=CCC(C)OC(=O)C
- 1.8 Isomers Smiles
- CC=CCC(C)OC(=O)C
2. Properties
- 2.1 PSA
- 26.30000
- 2.1 logP
- 1.90420
3. Computational chemical data
- Molecular Weight: 142.20g/mol
- Molecular Formula: C8H14O2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.9
- Exact Mass: 142.099379685
- Monoisotopic Mass: 142.099379685
- Complexity: 127
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgAAAAAAQACAAAAwAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation
![Carbamic acid, 3-azabicyclo[3.1.0]hex-6-yl-, 1,1-dimethylethyl ester,](https://structimg.guidechem.com/10/34/459033.png)
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