3-Methyl-1,3-butanediol

C₅H₁₂O₂CAS 2568-33-4104.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₁₂O₂
Molar mass: 104.15 g/mol
Exact mass: 104.0837 Da
Density: 0.9867 g/mL (at 20 °C)
Boiling point: 202.5 °C
logP: 0.14Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Identifiers

CAS number

2568-33-4

SMILES

CC(C)(O)CCO

InChIKey

XPFCZYUVICHKDS-UHFFFAOYSA-N

InChI

InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names

1,3-Butanediol, 3-methyl-
2-Methyl-2,4-butanediol
1,1-Dimethyl-1,3-propanediol
3-Methyl-1,3-butylene glycol
3,3-Dimethyl-1,3-propanediol
Isoprene glycol
3-Hydroxy-3-methylbutanol
1,3-Dihydroxy-3-methylbutane
NSC 62084
3-Hydroxy-3-methylbutan-1-ol
Isopentyl diol
3-Methyl-3-hydroxy-1-butyl alcohol

Work with 3-Methyl-1,3-butanediol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Dimethyl-2,5-hexanediol110-03-265 % similar 2-Methyl-2-pentanol590-36-352 % similar 3,7-Dimethyl-1,7-octanediol107-74-452 % similar 2-Methyl-1,2-propanediol558-43-050 % similar 3,3-Dimethyl-1-butanol624-95-350 % similar 2-Methyl-2-hexanol625-23-050 % similar 2,5-Dimethyl-2-hexanol3730-60-746 % similar 2,6-Dimethyl-2-heptanol13254-34-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Isopropoxyethanol109-59-1 1,5-Pentanediol111-29-5 4-Methoxy-1-butanol111-32-0 3-Ethoxy-1-propanol111-35-3 Neopentyl glycol126-30-7 1-Ethoxy-2-propanol1569-02-4 (2R)-2-Methyl-1,4-butanediol22644-28-6 3-Methoxybutanol2517-43-3

Elsewhere

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