3-Methylanisole

C8H10OCAS 100-84-5122.17 g/mol

Open in Covalent MOL file
O
Ether

Properties

Molecular formula
C8H10O
Molar mass
122.17 g/mol
Exact mass
122.0732 Da
Density
0.97 g/mL
Melting point
−47 °C
Boiling point
175.5 °C
logP
2.00Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, P501

Identifiers

CAS number
100-84-5
SMILES
COc1cccc(C)c1
InChIKey
OSIGJGFTADMDOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.16 (t, J = 7.7 Hz, 1H), 6.74 (dt, J = 7.7, 1.6 Hz, 1H), 6.70 (t, J = 1.6 Hz, 1H), 6.67 (dt, J = 7.7, 1.6 Hz, 1H), 3.80 (s, 3H), 2.35 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 159.7, 138.7, 129.3, 121.4, 114.7, 111.1, 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 121.0659
Elemental analysis
Anal. Calcd for C8H10O: C, 78.65; H, 8.25.

Weigh it out

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Names and synonyms

13 names · show all
  • Benzene, 1-methoxy-3-methyl-
  • Anisole, m-methyl-
  • 1-Methoxy-3-methylbenzene
  • m-Methylanisole
  • Methyl m-tolyl ether
  • m-Cresol methyl ether
  • 3-Methoxytoluene
  • m-Methoxytoluene
  • m-Cresyl methyl ether
  • 3-Methyl-1-methoxybenzene
  • 3-Cresol methyl ether
  • NSC 6255
  • 3-Methoxy-1-methylbenzene

Work with 3-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

1,3-Dimethoxybenzene151-10-068 % similar 3-Phenoxytoluene3586-14-962 % similar 3,3'-Dimethoxybiphenyl6161-50-860 % similar 3-Methoxybiphenyl2113-56-659 % similar 1,2-Bis(3′-methylphenoxy)ethane54914-85-159 % similar 3,5-Dimethoxytoluene4179-19-558 % similar 1-Methoxy-3,5-dimethylbenzene874-63-558 % similar Anisole100-66-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl phenyl ether103-73-1 4-Methylanisole104-93-8 2,4-Dimethylphenol105-67-9 3,5-Dimethylphenol108-68-9 4-Ethylphenol123-07-9 1-Phenylethanol13323-81-4 (S)-1-Phenylethanol1445-91-6 2,7-Dimethyloxepine1487-99-6

Elsewhere

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