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

C₅H₁₂O₂CAS 72345-23-4104.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₁₂O₂
Molar mass: 104.15 g/mol
Exact mass: 104.0837 Da
logP: 0.14Crippen estimate
Polar surface area: 40.5 Å²
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. Search the SDS library

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

Weigh it out

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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

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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