1,3,5-Trimethoxybenzene

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  • Identifiers

    CAS number
    621-23-8

    Molecular formula
    C9H12O3

    SMILES
    COC1=CC(=CC(=C1)OC)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 70.46%
    Fruity 69.35%
    Spicy 47.35%
    Phenolic 40.68%
    Floral 40.07%
    Vanilla 38.53%
    Anisic 38.05%
    Nutty 37.65%
    Earthy 37.63%
    Green 32.52%

     

    Flavor
    Fruity 52.89%
    Bitter 30.87%
    Green 30.48%
    Musty 29.52%
    Earthy 27.21%
    Creamy 21.98%
    Sweet 21.23%
    Hummus 20.4%
    Green pepper 20.26%
    Parsley 20.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.03 (neutral)

    Molecular weight
    168.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point

    • 95.86 ˚C est.

  • Synonyms

    • 1,3,5-Trimethoxybenzene
    • 621-23-8
    • Phloroglucinol trimethyl ether
    • sym-Trimethoxybenzene
    • Benzene, 1,3,5-trimethoxy-
    • 1,3,5-Trimethyoxybenzene
    • 00VJI3VG3D
    • DTXSID0045963
    • NSC-90060
    • DTXCID8025963
    • CHEBI:31038
    • RefChem:412646
    • 210-673-4
    • MFCD00008385
    • 1,3,5-Trimethoxy benzene
    • NCGC00095239-01
    • 1,3,5-Trimethoxybenzene (JAN)
    • 1,3,5-TRIMETHOXYBENZENE [JAN]
    • CAS-621-23-8
    • O,O,O-1,3,5-Trimethylresorcinol
    • EINECS 210-673-4
    • NSC 90060
    • UNII-00VJI3VG3D
    • BRN 1307993
    • 1,5-Trimethoxybenzene
    • Spectrum_001404
    • 1,5-Trimethyoxybenzene
    • 1,3,5-trimethoxybenzol
    • Spectrum2_000426
    • Spectrum3_001030
    • Spectrum4_001163
    • Spectrum5_001766
    • 1,3,5 -trimethoxybenzene
    • 1,3,5-trimethoxy-benzene
    • Phloroglucinol Impurity 26
    • Phloroglucinol Impurity 27
    • 2,4,6-Trimethoxy-benzene
    • NCIOpen2_001419
    • SCHEMBL19724
    • SCHEMBL28493
    • BSPBio_002819
    • KBioGR_001765
    • KBioSS_001884
    • SPECTRUM231043
    • 4-06-00-07362 (Beilstein Handbook Reference)
    • MLS002207155
    • SPBio_000412
    • orb1301698
    • SCHEMBL1047182
    • SCHEMBL4257059
    • CHEMBL1605492
    • KBio2_001884
    • KBio2_004452
    • KBio2_007020
    • KBio3_002039
    • 1-3-5-TRIMETHOXYBENZENE
    • HMS1763E15
    • HMS1923E11
    • HY-Y0678
    • NSC90060
    • Tox21_111489
    • CCG-39953
    • EBC-47261
    • s6294
    • AKOS000120577
    • Tox21_111489_1
    • CS-W009141
    • FT30631
    • NCGC00095239-02
    • NCGC00095239-03
    • NCGC00095239-05
    • AS-10870
    • SMR001306732
    • SY018307
    • NS00034923
    • P0250
    • ST50406630
    • EN300-16208
    • D01792
    • D70893
    • F215186
    • 1,3,5-Trimethoxybenzene, ReagentPlus(R), >=99%
    • BRD-K81884069-001-02-8
    • BRD-K81884069-001-03-6
    • Q27114090
    • Z54718053
    • 1,3,5-Trimethoxybenzene, Vetec(TM) reagent grade, 98%
    • F0001-3501
    • 1,3,5-Trimethoxybenzene, Standard for quantitative NMR, TraceCERT(R)
    • InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H
    • ILW
    • 621-23-8

  • Applications

    1,3,5-Trimethoxybenzene (CAS 621-23-8) is primarily used as an aromatic building block in synthetic chemistry, functioning as an intermediate for fragrance and flavor compounds. In the fragrance and cosmetics industries, it may serve as a precursor for more complex aroma molecules; in coatings and inks, it is evaluated as a starting material for aromatic components in paints and printed products; in polymers and plastics, it can act as a scaffold for functionalized aromatics or as a specialty monomer precursor; in pharmaceutical and agrochemical synthesis, it is commonly evaluated as a precursor or building block in small-molecule routes, subject to regulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 149.22
    methanol 199.73
    isopropanol 99.96
    water 3.87
    ethyl acetate 178.25
    n-propanol 112.73
    acetone 233.11
    n-butanol 76.82
    acetonitrile 191.58
    DMF 668.2
    toluene 95.63
    isobutanol 75.27
    1,4-dioxane 435.13
    methyl acetate 272.61
    THF 468.94
    2-butanone 153.88
    n-pentanol 48.79
    sec-butanol 69.84
    n-hexane 10.49
    ethylene glycol 156.3
    NMP 414.26
    cyclohexane 52.93
    DMSO 605.95
    n-butyl acetate 64.24
    n-octanol 35.64
    chloroform 820.11
    n-propyl acetate 75.67
    acetic acid 178.28
    dichloromethane 653.67
    cyclohexanone 238.18
    propylene glycol 119.74
    isopropyl acetate 69.11
    DMAc 475.58
    2-ethoxyethanol 145.62
    isopentanol 44.91
    n-heptane 16.19
    ethyl formate 223.24
    1,2-dichloroethane 321.0
    n-hexanol 63.2
    2-methoxyethanol 391.31
    isobutyl acetate 46.94
    tetrachloromethane 175.97
    n-pentyl acetate 44.09
    transcutol 152.01
    n-heptanol 31.33
    ethylbenzene 50.3
    MIBK 43.06
    2-propoxyethanol 161.34
    tert-butanol 107.59
    MTBE 67.05
    2-butoxyethanol 68.63
    propionic acid 167.86
    o-xylene 75.9
    formic acid 116.39
    diethyl ether 92.4
    m-xylene 53.09
    p-xylene 70.01
    chlorobenzene 161.58
    dimethyl carbonate 151.2
    n-octane 8.05
    formamide 206.44
    cyclopentanone 329.62
    2-pentanone 93.56
    anisole 112.78
    cyclopentyl methyl ether 146.72
    gamma-butyrolactone 465.14
    1-methoxy-2-propanol 211.97
    pyridine 356.78
    3-pentanone 100.83
    furfural 462.93
    n-dodecane 8.37
    diethylene glycol 213.25
    diisopropyl ether 21.78
    tert-amyl alcohol 70.49
    acetylacetone 154.5
    n-hexadecane 9.95
    acetophenone 112.71
    methyl propionate 212.11
    isopentyl acetate 49.88
    trichloroethylene 618.48
    n-nonanol 34.24
    cyclohexanol 120.3
    benzyl alcohol 119.4
    2-ethylhexanol 38.33
    isooctanol 24.73
    dipropyl ether 52.9
    1,2-dichlorobenzene 152.66
    ethyl lactate 68.99
    propylene carbonate 233.98
    n-methylformamide 355.93
    2-pentanol 40.21
    n-pentane 12.38
    1-propoxy-2-propanol 86.84
    1-methoxy-2-propyl acetate 99.92
    2-(2-methoxypropoxy) propanol 64.29
    mesitylene 33.51
    ε-caprolactone 205.93
    p-cymene 33.6
    epichlorohydrin 393.02
    1,1,1-trichloroethane 335.32
    2-aminoethanol 140.95
    morpholine-4-carbaldehyde 432.91
    sulfolane 439.84
    2,2,4-trimethylpentane 6.69
    2-methyltetrahydrofuran 219.96
    n-hexyl acetate 61.9
    isooctane 4.17
    2-(2-butoxyethoxy)ethanol 81.86
    sec-butyl acetate 42.17
    tert-butyl acetate 61.06
    decalin 20.41
    glycerin 198.64
    diglyme 184.03
    acrylic acid 186.76
    isopropyl myristate 31.17
    n-butyric acid 151.32
    acetyl acetate 141.39
    di(2-ethylhexyl) phthalate 35.83
    ethyl propionate 85.79
    nitromethane 437.25
    1,2-diethoxyethane 66.81
    benzonitrile 140.26
    trioctyl phosphate 27.84
    1-bromopropane 134.29
    gamma-valerolactone 408.73
    n-decanol 28.02
    triethyl phosphate 60.85
    4-methyl-2-pentanol 20.54
    propionitrile 137.5
    vinylene carbonate 258.13
    1,1,2-trichlorotrifluoroethane 482.18
    DMS 109.31
    cumene 34.19
    2-octanol 22.16
    2-hexanone 55.23
    octyl acetate 41.94
    limonene 44.73
    1,2-dimethoxyethane 259.6
    ethyl orthosilicate 50.98
    tributyl phosphate 32.93
    diacetone alcohol 89.05
    N,N-dimethylaniline 88.16
    acrylonitrile 225.52
    aniline 155.6
    1,3-propanediol 172.03
    bromobenzene 175.5
    dibromomethane 402.23
    1,1,2,2-tetrachloroethane 567.84
    2-methyl-cyclohexyl acetate 57.66
    tetrabutyl urea 46.82
    diisobutyl methanol 25.37
    2-phenylethanol 92.89
    styrene 69.07
    dioctyl adipate 52.65
    dimethyl sulfate 298.01
    ethyl butyrate 67.79
    methyl lactate 153.53
    butyl lactate 45.88
    diethyl carbonate 70.15
    propanediol butyl ether 61.79
    triethyl orthoformate 56.44
    p-tert-butyltoluene 34.81
    methyl 4-tert-butylbenzoate 82.64
    morpholine 420.55
    tert-butylamine 61.96
    n-dodecanol 24.43
    dimethoxymethane 317.58
    ethylene carbonate 211.6
    cyrene 107.2
    2-ethoxyethyl acetate 73.38
    2-ethylhexyl acetate 43.59
    1,2,4-trichlorobenzene 191.07
    4-methylpyridine 240.26
    dibutyl ether 38.59
    2,6-dimethyl-4-heptanol 25.37
    DEF 174.9
    dimethyl isosorbide 134.72
    tetrachloroethylene 403.25
    eugenol 71.64
    triacetin 84.57
    span 80 60.8
    1,4-butanediol 68.58
    1,1-dichloroethane 270.8
    2-methyl-1-pentanol 30.83
    methyl formate 340.52
    2-methyl-1-butanol 48.92
    n-decane 11.78
    butyronitrile 105.19
    3,7-dimethyl-1-octanol 31.79
    1-chlorooctane 34.46
    1-chlorotetradecane 19.26
    n-nonane 11.14
    undecane 9.72
    tert-butylcyclohexane 14.58
    cyclooctane 16.16
    cyclopentanol 164.64
    tetrahydropyran 243.54
    tert-amyl methyl ether 55.95
    2,5,8-trioxanonane 133.68
    1-hexene 27.17
    2-isopropoxyethanol 81.34
    2,2,2-trifluoroethanol 139.62
    methyl butyrate 113.39

    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