(S)-2-Methyl-1,4-butanediol

C5H12O2CAS 70423-38-0104.15 g/mol

Open in Covalent MOL file
OHHO
Alcohol

Properties

Molecular formula
C5H12O2
Molar mass
104.15 g/mol
Exact mass
104.0837 Da
logP
0.00Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
70423-38-0
SMILES
C[C@@H](CCO)CO
InChIKey
MWCBGWLCXSUTHK-YFKPBYRVSA-N
InChI
InChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m0/s1

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Names and synonyms

1 names
  • (S)-(-)-2-Methyl-1,4-butanediol

Work with (S)-2-Methyl-1,4-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 Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2R)-2-Methyl-1,4-butanediol22644-28-6Enantiomer

Similar compounds

3-Methyl-1,5-pentanediol4457-71-072 % similar 2-Methyl-1,3-propanediol2163-42-061 % similar 2-Methyl-1-pentanol105-30-659 % similar 3-Methyl-1-pentanol589-35-559 % similar 4-Amino-2-methyl-1-butanol44565-27-757 % similar 3,7-Dimethyl-1-octanol106-21-852 % similar 3,5,5-Trimethyl-1-hexanol3452-97-952 % similar 1,3-Butanediol107-88-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isopropylethanediol109-59-1 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 3-Methoxybutanol2517-43-3

Elsewhere

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