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acetic acid hex-4-en-2-yl ester
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
- 1.5 Inchi
- InChI=1S/C8H14O2/c1-4-5-6-7(2)10-8(3)9/h4-5,7H,6H2,1-3H3
- 1.6 InChkey
- DIRLWBMMXWTRSU-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- CC=CCC(C)OC(=O)C
- 1.8 Isomers Smiles
- CC=CCC(C)OC(=O)C
2. Computed Properties
- Molecular Weight：142.20g/mol
- Molecular Formula：C8H14O2
- Compound Is Canonicalized：True
- Exact Mass：1.9
- XLogP3-AA：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==
3. Realated Product Infomation
EN
