(+)-1-Butyn-3-ol

C₄H₆OCAS 42969-65-370.09 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₆O
Molar mass: 70.09 g/mol
Exact mass: 70.0419 Da
logP: 0.00Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0
Stereocentres: Rin SMILES atom order

Hazards

Danger

H226 Flammable liquid and vapor97.8% of notifiers
H300 Fatal if swallowed89.1% of notifiers
H301 Toxic if swallowed10.9% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction82.6% of notifiers
H318 Causes serious eye damage84.8% of notifiers
H319 Causes serious eye irritation15.2% of notifiers
H330 Fatal if inhaled91.3% of notifiers
H335 May cause respiratory irritation95.7% of notifiers
H351 Suspected of causing cancer82.6% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

42969-65-3

SMILES

C#C[C@@H](C)O

InChIKey

GKPOMITUDGXOSB-SCSAIBSYSA-N

InChI

InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m1/s1

Weigh it out

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

Names and synonyms

10 names

3-Butyn-2-ol, (2R)-
3-Butyn-2-ol, (R)-
(+)-3-Butyn-2-ol
(R)-(+)-3-Butyn-2-ol
(R)-3-Butyn-2-ol
(R)-1-Butyn-3-ol
(2R)-3-Butyn-2-ol
(2R)-But-3-yn-2-ol
(R)-(+)-1-Methylpropargyl alcohol
(R)-But-3-yn-2-ol

Work with (+)-1-Butyn-3-ol

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.

(S)-(-)-1-Butyn-3-ol2914-69-4Enantiomer 3-Butyn-2-ol65337-13-5Stereo not defined 3-Butyn-2-ol2028-63-9Stereo not defined

Similar compounds

3-Hexyne-2,5-diol3031-66-150 % similar Lactonitrile78-97-743 % similar Penta-1,4-diyn-3-ol56598-53-942 % similar 3-Methylbut-1-yne598-23-242 % similar 1-Pentyn-3-ol4187-86-438 % similar 3-Hexyn-2-ol109-50-236 % similar 4-Trimethylsilyl-3-butyn-2-ol6999-19-536 % similar 1-Hexyn-3-ol105-31-735 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Divinyl ether109-93-3 Cyclobutanone1191-95-3 2,3-Dihydrofuran1191-99-7 trans-Crotonaldehyde123-73-9 Cyclopropanecarboxaldehyde1489-69-6 2,5-Dihydrofuran1708-29-8

Elsewhere

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