(-)-2-Butanol

C₄H₁₀OCAS 14898-79-474.12 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₄H₁₀O
Molar mass: 74.12 g/mol
Exact mass: 74.0732 Da
Density: 1.3954 g/mL (at 22 °C)
Melting point: −114.7 °C
Boiling point: 99–99.5 °C
logP: 0.78Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1
Stereocentres: Rin SMILES atom order

Hazards

Warning

H226 Flammable liquid and vaporFlammable liquids
H319 Causes serious eye irritationSerious eye damage/eye irritation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
H336 May cause drowsiness or dizzinessSpecific target organ toxicity, single exposure; Narcotic effects

Harmonised EU classification (CLP Annex VI, index 603-127-00-5[3]), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

14898-79-4

SMILES

CC[C@@H](C)O

InChIKey

BTANRVKWQNVYAZ-SCSAIBSYSA-N

InChI

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.02 (sext, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.63 (quint, J = 7.0 Hz, 2H), 1.22 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 70.6, 32.9, 22.7, 7.5.

[M + H]+

[M + H]+ Calcd for C4H11O 75.0804

[M + Na]+

[M + Na]+ Calcd for C4H10NaO 97.0624

[M − H]−

[M − H]− Calcd for C4H9O 73.0659

Elemental analysis

Anal. Calcd for C4H10O: C, 64.82; H, 13.60.