Isovanillin

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  • Identifiers

    CAS number
    621-59-0

    Molecular formula
    C8H8O3

    SMILES
    COC1=C(C=C(C=C1)C=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Vanilla 79.67%
    Sweet 78.68%
    Spicy 53.14%
    Creamy 52.7%
    Floral 51.78%
    Phenolic 51.11%
    Powdery 47.24%
    Balsamic 44.34%
    Woody 42.3%
    Aromatic 36.96%

     

    Flavor
    Sweet 84.51%
    Vanilla 64.6%
    Woody 59.13%
    Creamy 49.33%
    Almond 43.75%
    Powdery 43.47%
    Bitter 40.26%
    Caramel 37.99%
    Hawthorn 37.46%
    Spice 37.21%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    8.11 (weak base)

    Molecular weight
    152.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    291°C

    Flash point

    • 126.78 ˚C est.

  • Synonyms

    • 3-Hydroxy-4-methoxybenzaldehyde
    • ISOVANILLIN
    • 621-59-0
    • Isovanilline
    • 5-Formylguaiacol
    • 3-Hydroxy-p-anisaldehyde
    • Benzaldehyde, 3-hydroxy-4-methoxy-
    • Isovanicaline
    • iso-Vanillin
    • 3-Hydroxyanisaldehyde
    • 3-Hydroxy-4-methoxy-benzaldehyde
    • p-Anisaldehyde, 3-hydroxy-
    • 3-hydroxy-4-anisaldehyde
    • Oxy-3 methoxy-4 benzaldehyde
    • 4-Methoxy-3-hydroxybenzaldehyde
    • Oxy-3 methoxy-4 benzaldehyde [French]
    • 5-formyl-2-methoxyphenol
    • EINECS 210-694-9
    • MFCD00003369
    • NSC 82996
    • BRN 1073021
    • 3-hydroxy-4-methoxy benzaldehyde
    • 4A9N90H9X6
    • NSC-82996
    • ISOVANILLIC ALDEHYDE
    • 3-Hydroxy-4-methoxybenzaldehyde-d3
    • 3-Hydroxy-para-anisaldehyde
    • CHEMBL275563
    • isovanilin
    • DTXSID7049423
    • 4-08-00-01764 (Beilstein Handbook Reference)
    • isovaniline
    • UNII-4A9N90H9X6
    • P-Anisaldehyde, 3-hydroxy-(8CI)
    • WLN: VHR CQ DO1
    • Isovanillin, >=95.0%
    • NCIOpen2_001085
    • SCHEMBL70256
    • MLS000574853
    • 3-hydroxy4-methoxybenzaldehyde
    • m-hydroxy-p-methoxybenzaldehyde
    • 3-hydroxy-4methoxy-benzaldehyde
    • 4-methoxy-5-hydroxybenzaldehyde
    • DTXCID6029383
    • 4-Methoxy-3-hydroxy-benzaldehyde
    • CHEBI:193161
    • 3-hydroxy-4-methoxy- benzaldehyde
    • HMS2194I16
    • HMS3348H19
    • HY-I0637
    • NSC82996
    • Tox21_202858
    • AC-541
    • BBL023550
    • BDBM50240367
    • s4943
    • STK400134
    • AKOS000120260
    • 3-Hydroxy-4-methoxybenzaldehyde, 99%
    • CCG-266226
    • CS-W009023
    • FI15226
    • PS-4589
    • NCGC00247609-01
    • NCGC00260404-01
    • CAS-621-59-0
    • SMR000156287
    • SY001500
    • DB-010058
    • H0263
    • I0519
    • NS00022524
    • EN300-20433
    • Q412986
    • F1995-0251
    • Z104478184
    • 210-694-9

  • Applications

    Isovanillin (CAS 621-59-0) is primarily used as a chemical intermediate in the synthesis of vanillin and related aroma compounds; it also serves as an aroma ingredient in fragrance formulations for perfumery and in cosmetic products. It is considered for use in household items as a fragrance component; in the food processing sector, isovanillin can be used as a flavor intermediate or precursor toward vanilla notes in processing and flavor development. Additionally, it acts as a precursor in the industrial manufacture of aroma chemicals, enabling the production of vanillin and other vanilla-like substances, with adherence to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 82.94
    methanol 137.46
    isopropanol 48.16
    water 1.99
    ethyl acetate 98.68
    n-propanol 63.28
    acetone 163.08
    n-butanol 47.41
    acetonitrile 139.65
    DMF 328.32
    toluene 15.56
    isobutanol 34.04
    1,4-dioxane 209.77
    methyl acetate 165.9
    THF 324.09
    2-butanone 112.1
    n-pentanol 43.84
    sec-butanol 48.34
    n-hexane 2.49
    ethylene glycol 67.49
    NMP 231.87
    cyclohexane 5.48
    DMSO 651.31
    n-butyl acetate 75.93
    n-octanol 20.34
    chloroform 56.44
    n-propyl acetate 90.46
    acetic acid 223.71
    dichloromethane 112.7
    cyclohexanone 94.04
    propylene glycol 34.43
    isopropyl acetate 50.13
    DMAc 238.02
    2-ethoxyethanol 182.77
    isopentanol 43.46
    n-heptane 4.51
    ethyl formate 94.78
    1,2-dichloroethane 102.61
    n-hexanol 39.34
    2-methoxyethanol 230.5
    isobutyl acetate 35.56
    tetrachloromethane 13.04
    n-pentyl acetate 34.77
    transcutol 493.67
    n-heptanol 19.83
    ethylbenzene 15.07
    MIBK 51.12
    2-propoxyethanol 112.47
    tert-butanol 98.02
    MTBE 70.74
    2-butoxyethanol 59.89
    propionic acid 90.65
    o-xylene 18.35
    formic acid 290.76
    diethyl ether 89.41
    m-xylene 14.46
    p-xylene 17.13
    chlorobenzene 32.43
    dimethyl carbonate 71.68
    n-octane 1.58
    formamide 569.33
    cyclopentanone 158.06
    2-pentanone 76.32
    anisole 90.82
    cyclopentyl methyl ether 90.79
    gamma-butyrolactone 247.06
    1-methoxy-2-propanol 120.68
    pyridine 119.85
    3-pentanone 60.3
    furfural 255.5
    n-dodecane 1.28
    diethylene glycol 129.55
    diisopropyl ether 21.87
    tert-amyl alcohol 77.58
    acetylacetone 120.85
    n-hexadecane 1.46
    acetophenone 79.48
    methyl propionate 94.98
    isopentyl acetate 56.13
    trichloroethylene 147.26
    n-nonanol 19.43
    cyclohexanol 37.13
    benzyl alcohol 64.43
    2-ethylhexanol 27.94
    isooctanol 16.61
    dipropyl ether 45.46
    1,2-dichlorobenzene 39.12
    ethyl lactate 52.68
    propylene carbonate 105.87
    n-methylformamide 253.66
    2-pentanol 31.57
    n-pentane 3.09
    1-propoxy-2-propanol 74.46
    1-methoxy-2-propyl acetate 87.48
    2-(2-methoxypropoxy) propanol 91.61
    mesitylene 11.52
    ε-caprolactone 97.56
    p-cymene 15.38
    epichlorohydrin 277.38
    1,1,1-trichloroethane 47.49
    2-aminoethanol 78.95
    morpholine-4-carbaldehyde 260.34
    sulfolane 293.79
    2,2,4-trimethylpentane 2.82
    2-methyltetrahydrofuran 152.77
    n-hexyl acetate 46.07
    isooctane 2.04
    2-(2-butoxyethoxy)ethanol 113.99
    sec-butyl acetate 46.78
    tert-butyl acetate 73.34
    decalin 3.62
    glycerin 85.15
    diglyme 283.5
    acrylic acid 117.49
    isopropyl myristate 20.32
    n-butyric acid 73.45
    acetyl acetate 74.2
    di(2-ethylhexyl) phthalate 22.56
    ethyl propionate 67.71
    nitromethane 502.33
    1,2-diethoxyethane 117.4
    benzonitrile 61.63
    trioctyl phosphate 15.78
    1-bromopropane 35.41
    gamma-valerolactone 203.91
    n-decanol 14.7
    triethyl phosphate 40.12
    4-methyl-2-pentanol 21.06
    propionitrile 71.63
    vinylene carbonate 97.99
    1,1,2-trichlorotrifluoroethane 171.25
    DMS 65.6
    cumene 13.13
    2-octanol 12.95
    2-hexanone 73.91
    octyl acetate 25.96
    limonene 22.01
    1,2-dimethoxyethane 288.87
    ethyl orthosilicate 35.12
    tributyl phosphate 22.63
    diacetone alcohol 101.14
    N,N-dimethylaniline 54.33
    acrylonitrile 123.46
    aniline 51.3
    1,3-propanediol 94.67
    bromobenzene 25.41
    dibromomethane 60.98
    1,1,2,2-tetrachloroethane 95.65
    2-methyl-cyclohexyl acetate 45.42
    tetrabutyl urea 31.28
    diisobutyl methanol 19.0
    2-phenylethanol 49.17
    styrene 22.5
    dioctyl adipate 38.77
    dimethyl sulfate 131.32
    ethyl butyrate 68.05
    methyl lactate 61.66
    butyl lactate 35.42
    diethyl carbonate 57.67
    propanediol butyl ether 55.35
    triethyl orthoformate 52.55
    p-tert-butyltoluene 14.44
    methyl 4-tert-butylbenzoate 58.76
    morpholine 222.68
    tert-butylamine 46.66
    n-dodecanol 11.11
    dimethoxymethane 198.15
    ethylene carbonate 74.87
    cyrene 89.62
    2-ethoxyethyl acetate 75.34
    2-ethylhexyl acetate 42.86
    1,2,4-trichlorobenzene 47.24
    4-methylpyridine 79.66
    dibutyl ether 32.04
    2,6-dimethyl-4-heptanol 19.0
    DEF 110.25
    dimethyl isosorbide 155.85
    tetrachloroethylene 74.2
    eugenol 62.76
    triacetin 78.88
    span 80 50.94
    1,4-butanediol 45.46
    1,1-dichloroethane 49.22
    2-methyl-1-pentanol 38.61
    methyl formate 209.5
    2-methyl-1-butanol 37.93
    n-decane 2.24
    butyronitrile 56.12
    3,7-dimethyl-1-octanol 24.04
    1-chlorooctane 11.1
    1-chlorotetradecane 4.57
    n-nonane 2.06
    undecane 1.62
    tert-butylcyclohexane 3.3
    cyclooctane 2.22
    cyclopentanol 52.29
    tetrahydropyran 111.23
    tert-amyl methyl ether 55.93
    2,5,8-trioxanonane 188.93
    1-hexene 12.61
    2-isopropoxyethanol 101.85
    2,2,2-trifluoroethanol 108.57
    methyl butyrate 91.72

    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