Oxiranemethanol, 3-propyl-
- Iupac Name：(3-propyloxiran-2-yl)methanol
- CAS No.: 106498-75-3
- Molecular Weight：116.16
- Modify Date.: 2022-10-29 07:34
1. Names and Identifiers
- 1.1 Name
- Oxiranemethanol, 3-propyl-
- 1.2 Synonyms
(3-Propyl-2-oxiranyl)methanol (3-Propyl-2-oxiranyl)methanol # (3-propyl-oxiran-2-yl)-methanol (3-propyloxiran-2-yl)methanol (3-propyloxiranyl)methanol (RS,SR)-2,3-epoxyhexan-1-ol 2,3-epoxy-1-hexanol 2,3-Epoxyhexanol 2-Oxiranemethanol, 3-propyl- 3-Propyloxirane-2-methanol ACMC-20lzat AKOS015905397 OXI001
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- 1.3 CAS No.
- 106498-75-3
- 1.4 CID
- 543565
- 1.5 Molecular Formula
- C6H12O2 (isomer)
- 1.6 Inchi
- InChI=1S/C6H12O2/c1-2-3-5-6(4-7)8-5/h5-7H,2-4H2,1H3
- 1.7 InChIkey
- IGRZECZSICIWJA-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCC1C(O1)CO
- 1.9 Isomers Smiles
- CCCC1C(O1)CO
2. Properties
- 2.1 Density
- 1.0±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 187.1±8.0 C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.443 (Predicted)
- 2.1 Flash Point
- 86.7±0.0 C (Predicted)
- 2.1 PSA
- 32.76000
- 2.1 logP
- 1.07 (Predicted)
3. Synthesis Route
106498-75-3Total: 2 Synthesis Route
5. Computational chemical data
- Molecular Weight: 116.16g/mol
- Molecular Formula: C6H12O2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.6
- Exact Mass: 116.083729621
- Monoisotopic Mass: 116.083729621
- Complexity: 72.9
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 32.8
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
-
92418-71-8
2-Oxiranemethanol,3-propyl-, (2R,3R)-
-
60456-23-7
(S)-Oxiranemethanol
-
6387-89-9
Oxiranemethanol acetate
-
129313-32-2
2-Oxiranemethanol, 3-(4-methylphenyl)-
-
58845-50-4
Oxiranemethanol, 3-methyl-, (2R,3R)-
-
100038-14-0
Oxiranemethanol, 2-(1,1-dimethylethyl)-, (S)-
-
50468-21-8
Oxiranemethanol, 3-methyl-, (2S,3S)-
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