2-Hexen-1-ol

C₆H₁₂OCAS 928-95-0100.16 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₆H₁₂O
Molar mass: 100.16 g/mol
Exact mass: 100.0888 Da
Density: 0.849 g/mL (at 16 °C)
Melting point: 155–156 °C
Boiling point: 157 °C
logP: 1.33Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H226 Flammable liquid and vapor97.6% of notifiers
H317 May cause an allergic skin reaction82.1% of notifiers
H319 Causes serious eye irritation85.8% of notifiers

Aggregated from 1,672 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number

928-95-0

SMILES

CCC/C=C/CO

InChIKey

ZCHHRLHTBGRGOT-SNAWJCMRSA-N

InChI

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.69 (m, J = 16.8, 6.8 Hz, 1H), 5.67 (m, J = 16.8, 6.8 Hz, 1H), 4.24 (d, J = 6.8 Hz, 2H), 2.04 (q, J = 6.9 Hz, 2H), 2.00 (br s, 1H), 1.37 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 132.1, 127.7, 63.3, 35.7, 22.8, 14.1.

[M + H]+

[M + H]+ Calcd for C6H13O 101.0961

[M + Na]+

[M + Na]+ Calcd for C6H12NaO 123.0780

[M − H]−

[M − H]− Calcd for C6H11O 99.0815

Elemental analysis

Anal. Calcd for C6H12O: C, 71.95; H, 12.08.