Sinapaldehyde

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  • Identifiers

    CAS number
    4206-58-0

    Molecular formula
    C11H12O4

    SMILES
    COC1=CC(=CC(=C1O)OC)/C=C/C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 73.34%
    Spicy 71.33%
    Vanilla 67.88%
    Balsamic 43.76%
    Woody 42.15%
    Floral 41.12%
    Clove 40.4%
    Creamy 39.15%
    Powdery 38.85%
    Warm 38.84%

    Scent© AI

  • Properties

    XLogP3-AA
    1.4

    Molecular weight
    208.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    406°C

    Flash point est.
    150.49 ˚C

  • Synonyms

    • Sinapaldehyde
    • 4206-58-0
    • Sinapinaldehyde
    • Sinapyl aldehyde
    • Sinapoyl aldehyde
    • (E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
    • 20649-43-8
    • Sinapic aldehyde
    • trans-Sinapaldehyde
    • trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
    • 3,5-Dimethoxy-4-hydroxycinnamaldehyde
    • Trans-3,5-Dimethoxy-4-Hydroxy Cinnamaldehyde
    • 2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (2E)-
    • (E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
    • (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
    • (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
    • (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
    • 4VB87UV6WG
    • 3,5-Dimethoxy-4-hydroxycinnamaldehyde (E)
    • 2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-
    • CHEBI:27949
    • (2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
    • Cinnamaldehyde, 4-hydroxy-3,5-dimethoxy-
    • (E)-3,5-Dimethoxy-4-hydroxyphenylpropenaldehyde
    • (E)-sinapaldehyde
    • (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal; 4-Hydroxy-3,5-dimethoxy-cinnemaldehyde; Sinapic aldehyde; Sinapyl aldehyde; (E)-Sinapinaldehyde
    • (E)-sinapoaldehyde
    • MFCD00075980
    • (E)-sinapoyl aldehyde
    • bmse000606
    • bmse010085
    • UNII-4VB87UV6WG
    • SCHEMBL197270
    • CHEMBL225067
    • MEGxp0_001085
    • ACon1_001103
    • DTXSID10863340
    • HY-N1312
    • 3,4-dimethoxy-4-hydroxycinnamaldehyde
    • AKOS015999009
    • FS65543
    • NCGC00169673-01
    • BS-42317
    • DA-68299
    • 1ST168185
    • CS-0016716
    • 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
    • C05610
    • G12202
    • 3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
    • EN300-1860016
    • trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde, 98%
    • (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal
    • BRD-K19027245-001-01-0
    • Q63392287
    • 072ADBB5-241A-428F-B856-9EF1F076A5A6
    • Retention index: SEE J. Agric. Food Chem. 2009, 57, 3217-3227
    • 627-731-3
    • SNY

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.75
    methanol 63.5
    isopropanol 19.81
    water 0.45
    ethyl acetate 97.02
    n-propanol 25.2
    acetone 132.44
    n-butanol 17.73
    acetonitrile 80.09
    DMF 170.1
    toluene 15.48
    isobutanol 14.07
    1,4-dioxane 168.65
    methyl acetate 107.5
    THF 214.84
    2-butanone 71.98
    n-pentanol 19.99
    sec-butanol 17.14
    n-hexane 0.88
    ethylene glycol 52.62
    NMP 97.82
    cyclohexane 3.69
    DMSO 403.77
    n-butyl acetate 32.03
    n-octanol 17.27
    chloroform 100.78
    n-propyl acetate 52.2
    acetic acid 99.72
    dichloromethane 148.83
    cyclohexanone 84.88
    propylene glycol 25.01
    isopropyl acetate 32.14
    DMAc 132.89
    2-ethoxyethanol 113.7
    isopentanol 16.31
    n-heptane 2.25
    ethyl formate 96.28
    1,2-dichloroethane 119.86
    n-hexanol 23.99
    2-methoxyethanol 168.4
    isobutyl acetate 25.84
    tetrachloromethane 15.92
    n-pentyl acetate 23.29
    transcutol 118.37
    n-heptanol 17.17
    ethylbenzene 14.14
    MIBK 26.47
    2-propoxyethanol 82.7
    tert-butanol 46.42
    MTBE 24.5
    2-butoxyethanol 47.88
    propionic acid 45.19
    o-xylene 15.77
    formic acid 76.75
    diethyl ether 28.79
    m-xylene 12.13
    p-xylene 18.45
    chlorobenzene 34.42
    dimethyl carbonate 53.56
    n-octane 1.9
    formamide 160.2
    cyclopentanone 139.75
    2-pentanone 46.41
    anisole 46.82
    cyclopentyl methyl ether 41.8
    gamma-butyrolactone 191.68
    1-methoxy-2-propanol 73.72
    pyridine 102.0
    3-pentanone 37.05
    furfural 178.28
    n-dodecane 2.29
    diethylene glycol 111.38
    diisopropyl ether 7.27
    tert-amyl alcohol 28.92
    acetylacetone 90.4
    n-hexadecane 2.65
    acetophenone 55.01
    methyl propionate 76.2
    isopentyl acetate 27.86
    trichloroethylene 184.61
    n-nonanol 16.99
    cyclohexanol 25.16
    benzyl alcohol 48.34
    2-ethylhexanol 18.13
    isooctanol 14.95
    dipropyl ether 17.98
    1,2-dichlorobenzene 38.72
    ethyl lactate 39.06
    propylene carbonate 87.29
    n-methylformamide 120.92
    2-pentanol 10.07
    n-pentane 0.82
    1-propoxy-2-propanol 41.79
    1-methoxy-2-propyl acetate 46.11
    2-(2-methoxypropoxy) propanol 43.58
    mesitylene 9.29
    ε-caprolactone 79.17
    p-cymene 12.32
    epichlorohydrin 223.61
    1,1,1-trichloroethane 63.15
    2-aminoethanol 47.64
    morpholine-4-carbaldehyde 129.18
    sulfolane 197.73
    2,2,4-trimethylpentane 1.36
    2-methyltetrahydrofuran 77.19
    n-hexyl acetate 30.17
    isooctane 1.07
    2-(2-butoxyethoxy)ethanol 57.38
    sec-butyl acetate 24.69
    tert-butyl acetate 37.72
    decalin 3.5
    glycerin 63.4
    diglyme 124.27
    acrylic acid 57.89
    isopropyl myristate 14.43
    n-butyric acid 50.41
    acetyl acetate 56.35
    di(2-ethylhexyl) phthalate 19.54
    ethyl propionate 41.7
    nitromethane 251.35
    1,2-diethoxyethane 39.55
    benzonitrile 51.07
    trioctyl phosphate 14.57
    1-bromopropane 25.96
    gamma-valerolactone 162.07
    n-decanol 13.93
    triethyl phosphate 25.71
    4-methyl-2-pentanol 9.07
    propionitrile 46.76
    vinylene carbonate 94.26
    1,1,2-trichlorotrifluoroethane 154.85
    DMS 41.51
    cumene 11.71
    2-octanol 11.24
    2-hexanone 40.41
    octyl acetate 19.62
    limonene 16.42
    1,2-dimethoxyethane 164.98
    ethyl orthosilicate 21.35
    tributyl phosphate 17.09
    diacetone alcohol 56.72
    N,N-dimethylaniline 31.72
    acrylonitrile 78.23
    aniline 35.69
    1,3-propanediol 62.39
    bromobenzene 30.85
    dibromomethane 77.68
    1,1,2,2-tetrachloroethane 122.27
    2-methyl-cyclohexyl acetate 30.79
    tetrabutyl urea 24.8
    diisobutyl methanol 12.2
    2-phenylethanol 43.47
    styrene 17.89
    dioctyl adipate 26.88
    dimethyl sulfate 86.17
    ethyl butyrate 32.24
    methyl lactate 52.81
    butyl lactate 23.77
    diethyl carbonate 29.56
    propanediol butyl ether 38.61
    triethyl orthoformate 24.75
    p-tert-butyltoluene 11.59
    methyl 4-tert-butylbenzoate 41.59
    morpholine 146.4
    tert-butylamine 17.8
    n-dodecanol 11.57
    dimethoxymethane 135.67
    ethylene carbonate 75.47
    cyrene 61.12
    2-ethoxyethyl acetate 39.55
    2-ethylhexyl acetate 21.66
    1,2,4-trichlorobenzene 46.48
    4-methylpyridine 64.56
    dibutyl ether 16.03
    2,6-dimethyl-4-heptanol 12.2
    DEF 60.32
    dimethyl isosorbide 75.39
    tetrachloroethylene 91.31
    eugenol 46.77
    triacetin 40.61
    span 80 32.77
    1,4-butanediol 30.26
    1,1-dichloroethane 61.0
    2-methyl-1-pentanol 18.99
    methyl formate 146.78
    2-methyl-1-butanol 13.67
    n-decane 3.22
    butyronitrile 36.2
    3,7-dimethyl-1-octanol 15.58
    1-chlorooctane 11.84
    1-chlorotetradecane 6.53
    n-nonane 2.73
    undecane 2.69
    tert-butylcyclohexane 2.71
    cyclooctane 1.64
    cyclopentanol 33.23
    tetrahydropyran 71.61
    tert-amyl methyl ether 19.98
    2,5,8-trioxanonane 88.13
    1-hexene 4.63
    2-isopropoxyethanol 58.61
    2,2,2-trifluoroethanol 61.95
    methyl butyrate 60.38

    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