PROPYL-2-ETHYLBUTANOATE
- Iupac Name：propyl 2-ethylbutanoate
- CAS No.: 5129-46-4
- Molecular Weight：158.241
- Modify Date.: 2022-10-26 09:06
1. Names and Identifiers
- 1.1 Name
- PROPYL-2-ETHYLBUTANOATE
- 1.2 Synonyms
2-ethylbutyric acid propyl ester 3OVY2&2 Butanoic acid, 2-ethyl, propyl ester Butanoic acid, 2-ethyl-, propyl ester Butanoic acid,2-ethyl-,propyl ester MFCD00048691 n-Propyl 2-ethylbutyrate Propyl 2-ethylbutanoate propyl 2-ethylbutyrate PROPYL-2-ETHYLBUTANOATE
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- 1.3 CAS No.
- 5129-46-4
- 1.4 CID
- 227851
- 1.5 Molecular Formula
- C9H18O2 (isomer)
- 1.6 Inchi
- InChI=1S/C9H18O2/c1-4-7-11-9(10)8(5-2)6-3/h8H,4-7H2,1-3H3
- 1.7 InChIkey
- KFDSUDXOCFQKIN-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCOC(=O)C(CC)CC
- 1.9 Isomers Smiles
- CCCOC(=O)C(CC)CC
2. Properties
- 2.1 Density
- 0.874
- 2.1 Boiling point
- 176.5°C at 760 mmHg
- 2.1 Refractive index
- 1.416
- 2.1 Flash Point
- 59.4°C
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.37580
3. Computational chemical data
- Molecular Weight: 158.241g/mol
- Molecular Formula: C9H18O2
- Compound Is Canonicalized: True
- XLogP3-AA: 2.8
- Exact Mass: 158.130679813
- Monoisotopic Mass: 158.130679813
- Complexity: 106
- Rotatable Bond Count: 6
- 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: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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