Hexane-1,3-diol - CAS 21531-91-9
Catalog: |
BB064288 |
Product Name: |
Hexane-1,3-diol |
CAS: |
21531-91-9 |
Synonyms: |
1,3-Hexanediol; hexane-1,3-diol; 3-hexanediol |
IUPAC Name: | hexane-1,3-diol |
Molecular Weight: | 118.17 |
Molecular Formula: | C6H14O2 |
Canonical SMILES: | CCCC(CCO)O |
InChI: | InChI=1S/C6H14O2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3 |
InChI Key: | AVIYEYCFMVPYST-UHFFFAOYSA-N |
Complexity: | 45.8 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 118.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 118.099379685 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 40.5Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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