(2S,4S)-(+)-Pentanediol

C5H12O2CAS 72345-23-4104.15 g/mol

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OHHO
Alcohol

Properties

Molecular formula
C5H12O2
Molar mass
104.15 g/mol
Exact mass
104.0837 Da
logP
0.14Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
S, 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
72345-23-4
SMILES
C[C@@H](C[C@H](C)O)O
InChIKey
GTCCGKPBSJZVRZ-WHFBIAKZSA-N
InChI
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/t4-,5-/m0/s1

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Names and synonyms

1 names
  • 2,4-Pentanediol, (+)-

Work with (2S,4S)-(+)-Pentanediol

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,4R)-(-)-Pentanediol42075-32-1Enantiomer 2,4-Pentanediol625-69-4Stereo not defined

Similar compounds

4-Methyl-2-pentanol108-11-269 % similar (2R)-4-Methylpentan-2-ol16404-54-969 % similar (2R,5R)-2,5-Hexanediol17299-07-960 % similar 2,5-Hexanediol2935-44-660 % similar (2S,5S)-(+)-Hexanediol34338-96-060 % similar (-)-2-Butanol14898-79-453 % similar (+-)-2-Butanol15892-23-653 % similar (+)-2-Butanol4221-99-253 % 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 (2R)-2-Methyl-1,4-butanediol22644-28-6 3-Methoxybutanol2517-43-3

Elsewhere

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