(S)-1-Phenylethanol

C₈H₁₀OCAS 1445-91-6122.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₀O
Molar mass: 122.17 g/mol
Exact mass: 122.0732 Da
Boiling point: 93 °C (at 14 Torr)
logP: 1.74Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed98% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage93.9% of notifiers
H335 May cause respiratory irritation12.2% of notifiers

Aggregated from 49 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1445-91-6

SMILES

C[C@H](O)c1ccccc1

InChIKey

WAPNOHKVXSQRPX-ZETCQYMHSA-N

InChI

InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 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 140.8, 128.5, 127.5, 126.9, 74.6, 25.1.

[M + H]+

[M + H]+ Calcd for C8H11O 123.0804

[M + Na]+

[M + Na]+ Calcd for C8H10NaO 145.0624

[M − H]−

[M − H]− Calcd for C8H9O 121.0659

Elemental analysis

Anal. Calcd for C8H10O: C, 78.65; H, 8.25.

Weigh it out

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

Names and synonyms

40 names · show all

Benzenemethanol, α-methyl-, (αS)-
Benzyl alcohol, α-methyl-, (S)-(-)-
Benzenemethanol, α-methyl-, (S)-
Benzyl alcohol, α-methyl-, l-
α-Methyl-Benzyl alcohol, α-methyl-, (-)-
(αS)-α-Methylbenzenemethanol
(S)-(-)-Methylphenylcarbinol
(S)-(-)-α-Methylbenzyl alcohol
(S)-(-)-1-Phenylethanol
(S)-α-Methylbenzyl alcohol
S-(-)-1-Phenyl-1-ethanol
(S)-(-)-α-Phenylethanol
(-)-1-Phenylethanol
(-)-α-Phenylethanol
(S)-1-Phenyl-1-ethanol
l-1-Phenylethanol
L-(-)-α-Phenylethanol
(-)-α-Methylbenzyl alcohol
(S)-sec-Phenethyl alcohol
l-α-Phenethyl alcohol
(S)-1-Phenylethyl alcohol
(S)-(-)-1-Phenylethyl alcohol
(S)-α-Methylbenzenemethanol
(S)-α-Phenethyl alcohol
(S)-α-Phenylethanol
(-)-1-Phenyl-1-ethanol
(S)-(-)-α-Phenethyl alcohol
(S)-Phenylmethylcarbinol
(-)-sec-Phenethyl alcohol
(S)-α-Hydroxyethylbenzene
(-)-1-Phenylethyl alcohol
(-)-α-Phenethyl alcohol
(S)-(-)-sec-Phenethyl alcohol
(S)-1-Phenethyl alcohol
(S)-Phenylethanol
(1S)-1-Phenylethanol
(-)-(S)-1-Phenylethanol
(S)-(-)-Phenylethanol
(1S)-1-Phenylethan-1-ol
1-Phenylethanol, (S)-

Work with (S)-1-Phenylethanol

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.

(+)-1-Phenylethanol1517-69-7Enantiomer 1-Phenylethanol98-85-1Stereo not defined 1-Phenylethanol13323-81-4Stereo not defined

Similar compounds

1-(4-Biphenylyl)ethanol3562-73-074 % similar 1-(4-Hydroxyphenyl)ethanol2380-91-858 % similar (R)-(+)-1-(4-Pyridyl)ethanol27854-88-258 % similar p,alpha-DIMETHYLBENZYL ALCOHOL536-50-558 % similar (S)-(-)-1-(4-Pyridyl)ethanol54656-96-158 % similar (1S)-1-(4-Bromophenyl)ethan-1-ol100760-04-156 % similar (R)-1-(4-Fluorophenyl)ethanol101219-68-556 % similar (-)-1-(4-Fluorophenyl)ethanol101219-73-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methylanisole100-84-5 Ethyl phenyl ether103-73-1 4-Methylanisole104-93-8 2,4-Dimethylphenol105-67-9 3,5-Dimethylphenol108-68-9 4-Ethylphenol123-07-9 2,7-Dimethyloxepine1487-99-6

Elsewhere

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