3-Methyl-1,3-butanediol - CAS 2568-33-4
Catalog: |
BB019007 |
Product Name: |
3-Methyl-1,3-butanediol |
CAS: |
2568-33-4 |
Synonyms: |
3-methylbutane-1,3-diol |
IUPAC Name: | 3-methylbutane-1,3-diol |
Description: | 3-Methyl-1,3-butanediol (CAS# 2568-33-4) is a useful compound in carbon oxygen coupling reactions. |
Molecular Weight: | 104.15 |
Molecular Formula: | C5H12O2 |
Canonical SMILES: | CC(C)(CCO)O |
InChI: | InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 |
InChI Key: | XPFCZYUVICHKDS-UHFFFAOYSA-N |
Boiling Point: | 203-205 °C (lit.) |
Purity: | 97.0 % (GC) |
Density: | 0.976 g/mL at 20 °C (lit.) |
MDL: | MFCD00059655 |
LogP: | 0.13970 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22194447 | 20120301 | Bacterial degradation of tert-amyl alcohol proceeds via hemiterpene 2-methyl-3-buten-2-ol by employing the tertiary alcohol desaturase function of the Rieske nonheme mononuclear iron oxygenase MdpJ | Journal of bacteriology |
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Complexity: | 50 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 104.083729621 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 104.083729621 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 40.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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