Anisole

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  • Identifiers

    CAS number
    100-66-3

    Molecular formula
    C7H8O

    SMILES
    COC1=CC=CC=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 917.0
    • Carbowax: 1327.0

  • Odor profile

    Sweet 83.66%
    Anisic 62.1%
    Phenolic 59.02%
    Nutty 55.58%
    Ethereal 48.79%
    Earthy 39.6%
    Aromatic 36.73%
    Musty 35.63%
    Floral 34.05%
    Pungent 33.41%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.47 (neutral)

    Molecular weight
    108.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -37.3 °C
    • -37.5 °C
    • -37 °C

    Boiling point

    • 155.5 °C AT 760 MM HG
    • 153.00 to 155.00 °C. @ 760.00 mm Hg
    • 155 °C

    Flash point est.
    38.89 ˚C

    Flash point expt.

    • 125 °F (NFPA, 2010)
    • 52 °C
    • 125 °F (52 °C) (OPEN CUP)
    • 52 °C o.c.

    Solubility expt.

    • SOLUBLE IN ALCOHOL AND ETHER
    • VERY SOLUBLE IN ACETONE
    • Water solubility = 1520 mg/L
    • Water solubility = 10,400 mg/L
    • Water solubility = 143 mg/L
    • 1.04 mg/mL at 25 °C
    • Solubility in water: poor
    • Insoluble in water, soluble in oils
    • soluble (in ethanol)

  • Synonyms

    • ANISOLE
    • Methoxybenzene
    • 100-66-3
    • Benzene, methoxy-
    • Methyl phenyl ether
    • Anisol
    • Phenyl methyl ether
    • Phenoxymethane
    • Anizol
    • Phenol methyl ether
    • Ether, methyl phenyl
    • Benzene, methoxy
    • Methoxy-Benzene
    • HSDB 44
    • 4-methoxybenzene
    • methylphenyl ether
    • FEMA No. 2097
    • FEMA Number 2097
    • NSC 7920
    • UNII-B3W693GAZH
    • EINECS 202-876-1
    • B3W693GAZH
    • CHEBI:16579
    • AI3-00042
    • Ether, methyl phenyl-
    • NSC-7920
    • MFCD00008354
    • DTXSID4041608
    • EC 202-876-1
    • ANISOLE (USP-RS)
    • ANISOLE [USP-RS]
    • UN2222
    • anisole-
    • 4-methoxy benzene
    • Methyl phenyl-Ether
    • Anisole, 8CI
    • Methoxy-Benzeneanisole
    • ANISOLE [FHFI]
    • ANISOLE [HSDB]
    • ANISOLE [FCC]
    • ANISOLE [MI]
    • Methoxy-benzene (anisol)
    • bmse010217
    • SCHEMBL1205
    • WLN: 1OR
    • Anisole, analytical standard
    • Anisole, anhydrous, 99.7%
    • SCHEMBL497674
    • FEMA NUMBER: 2097
    • CHEMBL278024
    • DTXCID2021608
    • SCHEMBL12015260
    • Anisole, ReagentPlus(R), 99%
    • DTXSID10938426
    • NSC7920
    • CHEBI:192244
    • METHOXY-BENZENE (ANISOL)
    • Methyl phenyl ether;Methoxybenzene
    • Anisole, >=99%, FCC, FG
    • BDBM50386177
    • STL263485
    • AKOS000120161
    • CCG-266043
    • FA47253
    • UN 2222
    • Anisole [UN2222] [Flammable liquid]
    • MSK001105-1000M
    • LS-13275
    • DB-003588
    • A0492
    • NS00003297
    • EN300-16114
    • C01403
    • M03556
    • Methoxybenzene Solution in Methanol, 1000ug/mL
    • Q312244
    • Z53833865
    • F1908-0172
    • Anisole, United States Pharmacopeia (USP) Reference Standard
    • InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H
    • Anisole, Pharmaceutical Secondary Standard; Certified Reference Material
    • 202-876-1

  • Applications

    Anisole (methoxybenzene, CAS 100-66-3) is a mild aromatic solvent and versatile synthesis intermediate widely used in the fragrance and cosmetic industries for producing anisaldehyde, anethole, and vanilla- or floral-like notes; in pharmaceuticals for manufacturing anesthetics, antihistamines, and anticonvulsants; in the preparation of azo dyes, optical brighteners, polymer stabilizers, and free-radical initiators; as a medium for analytical chemistry, gas-liquid chromatography, and semiconductor purification; as a thermally stable heat-transfer fluid in certain organic systems; and it also features in the development of OLED materials, optical adhesives, and micro-ink formulations owing to its controlled volatility, high purity, and suitability for etherification, Friedel–Crafts reactions, and oxidation-resistant processes.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1877.0
    methanol 1392.38
    isopropanol 1712.14
    water 5.68
    ethyl acetate 2999.52
    n-propanol 1753.26
    acetone 2694.0
    n-butanol 1499.03
    acetonitrile 3805.86
    DMF 1790.37
    toluene 1081.27
    isobutanol 1328.03
    1,4-dioxane 5759.71
    methyl acetate 2897.04
    THF 3460.13
    2-butanone 2328.09
    n-pentanol 1019.45
    sec-butanol 1539.61
    n-hexane 526.17
    ethylene glycol 483.03
    NMP 1650.57
    cyclohexane 746.52
    DMSO 3158.29
    n-butyl acetate 1302.32
    n-octanol 492.55
    chloroform 6680.1
    n-propyl acetate 1580.22
    acetic acid 2170.43
    dichloromethane 7046.75
    cyclohexanone 2458.89
    propylene glycol 545.16
    isopropyl acetate 1282.33
    DMAc 1246.32
    2-ethoxyethanol 1655.77
    isopentanol 1096.8
    n-heptane 302.79
    ethyl formate 1446.98
    1,2-dichloroethane 4078.97
    n-hexanol 871.78
    2-methoxyethanol 2069.57
    isobutyl acetate 791.16
    tetrachloromethane 1686.67
    n-pentyl acetate 654.4
    transcutol 2946.96
    n-heptanol 404.15
    ethylbenzene 483.37
    MIBK 915.46
    2-propoxyethanol 1405.22
    tert-butanol 1993.58
    MTBE 1909.93
    2-butoxyethanol 705.32
    propionic acid 1926.41
    o-xylene 541.71
    formic acid 470.36
    diethyl ether 3080.2
    m-xylene 543.61
    p-xylene 594.79
    chlorobenzene 1422.92
    dimethyl carbonate 666.63
    n-octane 126.13
    formamide 861.48
    cyclopentanone 2444.6
    2-pentanone 1680.77
    anisole 1173.3
    cyclopentyl methyl ether 1939.03
    gamma-butyrolactone 2855.18
    1-methoxy-2-propanol 1434.85
    pyridine 2884.99
    3-pentanone 1480.35
    furfural 2193.91
    n-dodecane 89.51
    diethylene glycol 1027.29
    diisopropyl ether 707.53
    tert-amyl alcohol 1492.73
    acetylacetone 1636.61
    n-hexadecane 100.86
    acetophenone 807.84
    methyl propionate 1737.96
    isopentyl acetate 837.33
    trichloroethylene 5778.2
    n-nonanol 411.6
    cyclohexanol 1450.4
    benzyl alcohol 709.43
    2-ethylhexanol 541.62
    isooctanol 339.61
    dipropyl ether 1165.13
    1,2-dichlorobenzene 1059.33
    ethyl lactate 489.27
    propylene carbonate 1413.89
    n-methylformamide 1214.92
    2-pentanol 1105.57
    n-pentane 455.72
    1-propoxy-2-propanol 957.79
    1-methoxy-2-propyl acetate 905.4
    2-(2-methoxypropoxy) propanol 624.26
    mesitylene 352.52
    ε-caprolactone 2177.93
    p-cymene 261.32
    epichlorohydrin 3967.69
    1,1,1-trichloroethane 3984.12
    2-aminoethanol 832.51
    morpholine-4-carbaldehyde 2262.73
    sulfolane 2866.74
    2,2,4-trimethylpentane 180.32
    2-methyltetrahydrofuran 3460.51
    n-hexyl acetate 918.86
    isooctane 147.28
    2-(2-butoxyethoxy)ethanol 939.26
    sec-butyl acetate 884.15
    tert-butyl acetate 1178.79
    decalin 236.48
    glycerin 664.34
    diglyme 1997.49
    acrylic acid 1384.31
    isopropyl myristate 373.68
    n-butyric acid 2046.52
    acetyl acetate 1446.71
    di(2-ethylhexyl) phthalate 242.63
    ethyl propionate 1292.5
    nitromethane 3724.61
    1,2-diethoxyethane 1500.73
    benzonitrile 1095.86
    trioctyl phosphate 204.68
    1-bromopropane 2709.88
    gamma-valerolactone 2664.64
    n-decanol 310.83
    triethyl phosphate 357.54
    4-methyl-2-pentanol 485.61
    propionitrile 2203.44
    vinylene carbonate 1374.21
    1,1,2-trichlorotrifluoroethane 1983.45
    DMS 720.1
    cumene 310.08
    2-octanol 330.81
    2-hexanone 1320.91
    octyl acetate 465.24
    limonene 422.67
    1,2-dimethoxyethane 2682.02
    ethyl orthosilicate 341.59
    tributyl phosphate 264.66
    diacetone alcohol 1056.59
    N,N-dimethylaniline 597.48
    acrylonitrile 2270.49
    aniline 1229.89
    1,3-propanediol 1130.02
    bromobenzene 1597.61
    dibromomethane 4611.91
    1,1,2,2-tetrachloroethane 4089.19
    2-methyl-cyclohexyl acetate 522.75
    tetrabutyl urea 314.81
    diisobutyl methanol 327.48
    2-phenylethanol 578.4
    styrene 717.1
    dioctyl adipate 473.81
    dimethyl sulfate 904.77
    ethyl butyrate 1052.22
    methyl lactate 578.64
    butyl lactate 406.56
    diethyl carbonate 646.77
    propanediol butyl ether 578.28
    triethyl orthoformate 570.42
    p-tert-butyltoluene 248.79
    methyl 4-tert-butylbenzoate 560.81
    morpholine 4905.43
    tert-butylamine 1298.97
    n-dodecanol 254.95
    dimethoxymethane 1592.23
    ethylene carbonate 1311.08
    cyrene 548.84
    2-ethoxyethyl acetate 843.02
    2-ethylhexyl acetate 660.38
    1,2,4-trichlorobenzene 1254.61
    4-methylpyridine 2302.57
    dibutyl ether 850.61
    2,6-dimethyl-4-heptanol 327.48
    DEF 1890.35
    dimethyl isosorbide 986.95
    tetrachloroethylene 2713.12
    eugenol 535.58
    triacetin 748.35
    span 80 536.52
    1,4-butanediol 532.97
    1,1-dichloroethane 4372.25
    2-methyl-1-pentanol 784.37
    methyl formate 1019.56
    2-methyl-1-butanol 1151.19
    n-decane 153.27
    butyronitrile 1952.3
    3,7-dimethyl-1-octanol 459.48
    1-chlorooctane 492.41
    1-chlorotetradecane 200.73
    n-nonane 173.54
    undecane 112.23
    tert-butylcyclohexane 226.17
    cyclooctane 248.11
    cyclopentanol 1462.4
    tetrahydropyran 4357.92
    tert-amyl methyl ether 1197.15
    2,5,8-trioxanonane 1175.69
    1-hexene 1134.96
    2-isopropoxyethanol 1093.24
    2,2,2-trifluoroethanol 693.85
    methyl butyrate 1633.8

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Truffle, black (Perigord) Tuber melanosporum, fam. Ascomycetae 0.6%
Agarwood smoke 1 Aquilaria agallocha Roxb., fam. Thymelaeaceae 0.01%
Agarwood smoke 2 Aquilaria agallocha Roxb., fam. Thymelaeaceae 0.26%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 0.22%
Rosemary (Morocco) 2 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.05%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%
Ambarella fruit (Brazil) Spondias cytherea Sonnerat, fam. Anarcardiaceae 0.05%