Cas no 1851-86-1 (1,3-Butanediol,1-acetate)
1,3-Butanediol,1-acetate structure
Product Name:1,3-Butanediol,1-acetate
1,3-Butanediol,1-acetate Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Butanediol,1-acetate
- 3-hydroxybutyl acetate
- Einecs 217-439-0
- 1,3-Butanediol 1-acetate
- Acetic acid 3-hydroxybutyl
- Acetic acid 3-hydroxybutyl ester
- acetic acid 3-hydroxy-butyl ester
- NS00046491
- KLUHZXMBIDAHSJ-UHFFFAOYSA-N
- DTXSID40939926
- 1851-86-1
- SCHEMBL48552
-
- Inchi： 1S/C6H12O3/c1-5(7)3-4-9-6(2)8/h5,7H,3-4H2,1-2H3
- InChI Key： KLUHZXMBIDAHSJ-UHFFFAOYSA-N
- SMILES： O(C(C)=O)CCC(C)O
Computed Properties
- Exact Mass: 132.07866
- Monoisotopic Mass: 132.078644
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 90.3
- 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
- Topological Polar Surface Area: 46.5
- XLogP3: 0.2
Experimental Properties
- Density: 1.024
- Boiling Point: 142.6°Cat760mmHg
- Flash Point: 41.7°C
- Refractive Index: 1.427
- PSA: 46.53
1,3-Butanediol,1-acetate Related Literature
-
1. Dithiols. Part XIV. The alkaline hydrolysis of acetylated non-vicinal hydroxy-thiolsJ. S. Harding,L. N. Owen J. Chem. Soc. 1954 1536
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