alpha-Methyl-3-pyridinemethanol
Properties
- Molecular formula
- C7H9NO
- Molar mass
- 123.15 g/mol
- Exact mass
- 123.0684 Da
- Boiling point
- 123–125 °C (at 5 Torr)
- logP
- 1.13Crippen estimate
- Polar surface area
- 33.1 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
4754-27-2SMILES
CC(O)c1cccnc1InChIKey
QMDUEBURHKSKDG-UHFFFAOYSA-NInChI
InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.55 (dd, J = 4.9, 1.8 Hz, 1H), 8.55 (d, J = 1.8 Hz, 1H), 7.61 (dt, J = 7.7, 1.8 Hz, 1H), 7.22 (dd, J = 7.7, 4.9 Hz, 1H), 5.09 (q, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.57 (d, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 149.0, 148.4, 136.2, 134.5, 123.9, 74.6, 25.1.[M + H]+
[M + H]+ Calcd for C7H10NO 124.0757[M + Na]+
[M + Na]+ Calcd for C7H9NNaO 146.0576[M − H]−
[M − H]− Calcd for C7H8NO 122.0611Elemental analysis
Anal. Calcd for C7H9NO: C, 68.27; H, 7.37; N, 11.37.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- α-Methyl-3-pyridinemethanol
- 3-Pyridinemethanol, α-methyl-
- Methyl-3-pyridylcarbinol
- 1-(3-Pyridyl)ethanol
- (±)-1-(3-Pyridyl)ethanol
- 1-(3-Pyridinyl)ethanol
- 3-(1-Hydroxyethyl)pyridine
- NSC 526489
- 1-(Pyridin-3-yl)ethan-1-ol
Work with alpha-Methyl-3-pyridinemethanol
Similar compounds
(R)-(+)-1-(4-Pyridyl)ethanol27854-88-257 % similar
(S)-(-)-1-(4-Pyridyl)ethanol54656-96-157 % similar
1-Phenylethanol13323-81-456 % similar
(S)-1-Phenylethanol1445-91-656 % similar
(+)-1-Phenylethanol1517-69-756 % similar
1-Phenylethanol98-85-156 % similar
α-Methyl-3-pyridinemethanamine56129-55-655 % similar
(1R)-1-(3-Chlorophenyl)ethanol120121-01-945 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.