4-Methylanisole
Properties
- Molecular formula
- C8H10O
- Molar mass
- 122.17 g/mol
- Exact mass
- 122.0732 Da
- Density
- 0.969 g/mL (at 25 °C)
- Melting point
- −32 °C
- Boiling point
- 175.5 °C
- Flash point
- 60 °C
- logP
- 2.00Crippen estimate
- Polar surface area
- 9.2 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H226 Flammable liquid and vapor86% of notifiers
- H302 Harmful if swallowed99.9% of notifiers
- H315 Causes skin irritation99.7% of notifiers
- H319 Causes serious eye irritation11.6% of notifiers
- H361 Suspected of damaging fertility or the unborn child84% of notifiers
- H412 Harmful to aquatic life with long lasting effects95.2% of notifiers
Aggregated from 1,843 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
104-93-8SMILES
COc1ccc(C)cc1InChIKey
CHLICZRVGGXEOD-UHFFFAOYSA-NInChI
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.09 (d, J = 7.7 Hz, 2H), 6.77 (d, J = 7.7 Hz, 2H), 3.80 (s, 3H), 2.35 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.9, 130.1, 130.0, 113.9, 56.0, 19.8.[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 121.0659Elemental 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 and density.
Names and synonyms
17 names · show all
- Benzene, 1-methoxy-4-methyl-
- Anisole, p-methyl-
- 1-Methoxy-4-methylbenzene
- p-Cresol methyl ether
- p-Cresyl methyl ether
- p-Methoxytoluene
- 4-Methoxytoluene
- p-Methylanisole
- O-Methyl-p-cresol
- Methyl p-tolyl ether
- p-Tolyl methyl ether
- Methyl p-methylphenyl ether
- 1-Methyl-4-methoxybenzene
- 4-Methyl-1-methoxybenzene
- 4-Cresol methyl ether
- NSC 6254
- 4-Methoxy-1-methylbenzene
Work with 4-Methylanisole
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
4-Methoxy-4'-methyldiphenylamine39253-43-574 % similar
1,4-Dimethoxybenzene150-78-771 % similar
1,1′-Oxybis[4-methylbenzene]1579-40-460 % similar
4,4'-Dimethoxybiphenyl2132-80-160 % similar
(4-Methoxyphenyl)-borane45713-46-059 % similar
Bis(4-methoxyphenyl) disulfide5335-87-559 % similar
3,5-Dimethoxytoluene4179-19-555 % similar
1-Methoxy-3,5-dimethylbenzene874-63-555 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.