(+)-1,3-Butanediol

C₄H₁₀O₂CAS 24621-61-290.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₁₀O₂
Molar mass: 90.12 g/mol
Exact mass: 90.0681 Da
Boiling point: 207.5 °C
logP: -0.25Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

24621-61-2

SMILES

C[C@H](O)CCO

InChIKey

PUPZLCDOIYMWBV-BYPYZUCNSA-N

InChI

InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

Weigh it out

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

Names and synonyms

11 names

1,3-Butanediol, (3S)-
1,3-Butanediol, (S)-(+)-
1,3-Butanediol, (S)-
(3S)-1,3-Butanediol
D-Butane-1,3-diol
(+)-(S)-1,3-Butanediol
(S)-1,3-Butanediol
(S)-(+)-1,3-Butanediol
(S)-2,4-Butanediol
(S)-(+)-1,3-Butandiol
(3S)-Butane-1,3-diol

Work with (+)-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

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.

(-)-1,3-Butanediol6290-03-5Enantiomer 1,3-Butanediol107-88-0Stereo not defined

Similar compounds

(2R,5R)-2,5-Hexanediol17299-07-965 % similar 2,5-Hexanediol2935-44-665 % similar (2S,5S)-(+)-Hexanediol34338-96-065 % similar (+)-2-Pentanol26184-62-352 % similar (2R)-Pentan-2-ol31087-44-252 % similar 2-Pentanol6032-29-752 % similar 5-Methyl-2-hexanol627-59-852 % similar Isoamyl alcohol123-51-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Propylene glycol methyl ether107-98-2 1,4-Butanediol110-63-4 Dimethoxyethane110-71-4 2-Ethoxyethanol110-80-5 Propylene glycol monomethyl ether1320-67-8 2-Methoxy-1-propanol1589-47-5 3-Methoxy-1-propanol1589-49-7

Elsewhere

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