cyclooct-4-en-1-yl formate
- Iupac Name：[(4Z)-cyclooct-4-en-1-yl] formate
- CAS No.: 80638-10-4
- Molecular Weight：154.20626
- Modify Date.: 2023-12-23 07:05
1. Names and Identifiers
- 1.1 Name
- cyclooct-4-en-1-yl formate
- 1.2 Synonyms
279-523-3 4-Cycloocten-1-ol formate 4-Cycloocten-1-ol, 1-formate 4-Cycloocten-1-ol, formate 4-Cycloocten-1-yl formate DTXSID70888579 Einecs 279-523-3
- 1.3 CAS No.
- 80638-10-4
- 1.4 CID
- 6365802
- 1.5 EINECS(EC#)
- 279-523-3
- 1.6 Molecular Formula
- C9H14O2 (isomer)
- 1.7 Inchi
- InChI=1S/C9H14O2/c10-8-11-9-6-4-2-1-3-5-7-9/h1-2,8-9H,3-7H2/b2-1-
- 1.8 InChIkey
- MOODCRUVWQJONR-UPHRSURJSA-N
- 1.9 Canonical Smiles
- C1CC=CCCC(C1)OC=O
- 1.10 Isomers Smiles
- C1C/C=C\CCC(C1)OC=O
2. Properties
- 2.1 Density
- 0.98
- 2.1 Boiling point
- 212.4°C at 760 mmHg
- 2.1 Refractive index
- 1.47
- 2.1 Flash Point
- 78°C
- 2.1 logP
- 2.57
3. Computational chemical data
- Molecular Weight: 154.20626g/mol
- Molecular Formula: C9H14O2
- Compound Is Canonicalized: True
- XLogP3-AA: 2.4
- Exact Mass: 154.099379685
- Monoisotopic Mass: 154.099379685
- Complexity: 141
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAGgAAAAAACBSggAMACAAABACIACBCiAAAAAAgAAAICAAAAAgAAAIAAQAAAAAEgAAIAAOAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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