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Molecule
3-Methyl-1,3-Butanediol
CAS: 2568-33-4 · C5H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2568-33-4
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
2568-33-4
SMILES
CC(C)(O)CCO
InChI Key
XPFCZYUVICHKDS-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
Names and Synonyms
- 3-Methyl-1,3-Butanediol Synonym
- 1,3-Butanediol, 3-methyl- Synonym
- 3-Methyl-1,3-butanediol Synonym
- 2-Methyl-2,4-butanediol Synonym
- 1,1-Dimethyl-1,3-propanediol Synonym
- 3-Methyl-1,3-butylene glycol Synonym
- 3,3-Dimethyl-1,3-propanediol Synonym
- Isoprene glycol Synonym
- 3-Hydroxy-3-methylbutanol Synonym
- 1,3-Dihydroxy-3-methylbutane Synonym
- NSC 62084 Synonym
- 3-Hydroxy-3-methylbutan-1-ol Synonym
- Isopentyl diol Synonym
- 3-Methyl-3-hydroxy-1-butyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.149 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9867 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 202.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPFCZYUVICHKDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1,3-butanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.13970000000000005 | RDKit |
| 0.1397 | RDKit | |
| Molar Refractivity | 28.000599999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 104.15 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
