Santal

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  • Identifiers

    CAS number
    529-60-2

    Molecular formula
    C16H12O6

    SMILES
    COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 64.75%
    Odorless 48.81%
    Burnt 40.07%
    Smoky 32.8%
    Spicy 31.37%
    Vanilla 31.36%
    Medicinal 29.64%
    Balsamic 25.36%
    Savory 21.52%
    Bitter 21.48%

     

    Flavor
    Bitter 94.93%
    Odorless 22.0%
    Sweet-like 20.65%
    Bland 20.32%
    Cedarleaf 20.17%
    Parsley 19.96%
    Very strong 19.75%
    Lovage 19.73%
    Eugenol 19.57%
    Indole 19.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.4 (weak base)

    Molecular weight
    300.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    699°C

    Melting point expt.

    • 222 - 223 °C

    Flash point

    • 229.4 ˚C est.

  • Synonyms

    • Santal
    • 529-60-2
    • 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
    • RefChem:181202
    • 5,3',4'-Trihydroxy-7-methoxyisoflavone
    • 7-METHOXY-3'',4'',5-TRIHYDROXYISOFLAVONE
    • Orobol-7-methyl ether
    • SCHEMBL2313317
    • CHEBI:174860
    • 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one
    • DTXSID601355802
    • LMPK12050346
    • FS65390
    • 3',4',5-trihydroxy-7-methoxyisoflavone
    • 7-METHOXY-3',4',5-TRIHYDROXYISOFLAVONE
    • 529-60-2

  • Applications

    Chemical name: Santal; CAS number: 529-60-2. In practice, Santal is used primarily in perfumery/fragrance to impart a sandalwood note and act as a fixative; it is also applied in cosmetics/personal care to provide fragrance, in household products such as air fresheners and room sprays to enhance the overall scent, and in coatings or polymer materials as a fragrance additive or to introduce a sandalwood character in finished formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.68
    methanol 0.81
    isopropanol 1.33
    water 0.0
    ethyl acetate 1.28
    n-propanol 1.74
    acetone 3.12
    n-butanol 1.72
    acetonitrile 0.64
    DMF 24.35
    toluene 0.11
    isobutanol 1.17
    1,4-dioxane 4.83
    methyl acetate 2.18
    THF 47.92
    2-butanone 6.63
    n-pentanol 1.15
    sec-butanol 2.12
    n-hexane 0.01
    ethylene glycol 1.74
    NMP 19.69
    cyclohexane 0.01
    DMSO 274.69
    n-butyl acetate 1.35
    n-octanol 0.5
    chloroform 0.03
    n-propyl acetate 1.56
    acetic acid 2.11
    dichloromethane 0.04
    cyclohexanone 6.96
    propylene glycol 3.02
    isopropyl acetate 1.14
    DMAc 42.89
    2-ethoxyethanol 12.58
    isopentanol 1.75
    n-heptane 0.02
    ethyl formate 0.98
    1,2-dichloroethane 0.16
    n-hexanol 0.74
    2-methoxyethanol 32.16
    isobutyl acetate 0.67
    tetrachloromethane 0.01
    n-pentyl acetate 1.02
    transcutol 31.36
    n-heptanol 0.69
    ethylbenzene 0.1
    MIBK 1.95
    2-propoxyethanol 13.21
    tert-butanol 2.77
    MTBE 0.95
    2-butoxyethanol 5.23
    propionic acid 1.73
    o-xylene 0.13
    formic acid 1.69
    diethyl ether 0.59
    m-xylene 0.1
    p-xylene 0.15
    chlorobenzene 0.06
    dimethyl carbonate 1.6
    n-octane 0.01
    formamide 5.28
    cyclopentanone 17.86
    2-pentanone 3.37
    anisole 0.84
    cyclopentyl methyl ether 2.87
    gamma-butyrolactone 14.89
    1-methoxy-2-propanol 21.79
    pyridine 2.64
    3-pentanone 1.84
    furfural 9.37
    n-dodecane 0.01
    diethylene glycol 15.13
    diisopropyl ether 0.14
    tert-amyl alcohol 2.61
    acetylacetone 5.21
    n-hexadecane 0.02
    acetophenone 1.65
    methyl propionate 2.44
    isopentyl acetate 1.58
    trichloroethylene 0.32
    n-nonanol 0.66
    cyclohexanol 1.43
    benzyl alcohol 1.35
    2-ethylhexanol 0.63
    isooctanol 0.69
    dipropyl ether 0.95
    1,2-dichlorobenzene 0.09
    ethyl lactate 2.26
    propylene carbonate 2.39
    n-methylformamide 5.77
    2-pentanol 0.99
    n-pentane 0.01
    1-propoxy-2-propanol 8.13
    1-methoxy-2-propyl acetate 4.99
    2-(2-methoxypropoxy) propanol 8.38
    mesitylene 0.07
    ε-caprolactone 5.5
    p-cymene 0.16
    epichlorohydrin 17.15
    1,1,1-trichloroethane 0.07
    2-aminoethanol 3.04
    morpholine-4-carbaldehyde 21.22
    sulfolane 50.54
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 7.3
    n-hexyl acetate 1.35
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.21
    sec-butyl acetate 0.94
    tert-butyl acetate 2.09
    decalin 0.01
    glycerin 13.89
    diglyme 21.64
    acrylic acid 2.04
    isopropyl myristate 0.7
    n-butyric acid 2.05
    acetyl acetate 0.66
    di(2-ethylhexyl) phthalate 1.08
    ethyl propionate 1.51
    nitromethane 8.56
    1,2-diethoxyethane 3.65
    benzonitrile 0.67
    trioctyl phosphate 0.78
    1-bromopropane 0.1
    gamma-valerolactone 34.49
    n-decanol 0.52
    triethyl phosphate 1.29
    4-methyl-2-pentanol 0.66
    propionitrile 1.02
    vinylene carbonate 1.52
    1,1,2-trichlorotrifluoroethane 12.83
    DMS 1.62
    cumene 0.09
    2-octanol 0.41
    2-hexanone 2.84
    octyl acetate 0.97
    limonene 0.24
    1,2-dimethoxyethane 20.43
    ethyl orthosilicate 1.1
    tributyl phosphate 0.99
    diacetone alcohol 9.45
    N,N-dimethylaniline 0.75
    acrylonitrile 1.97
    aniline 0.7
    1,3-propanediol 7.22
    bromobenzene 0.04
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.43
    2-methyl-cyclohexyl acetate 1.49
    tetrabutyl urea 2.03
    diisobutyl methanol 0.56
    2-phenylethanol 1.35
    styrene 0.08
    dioctyl adipate 1.64
    dimethyl sulfate 6.22
    ethyl butyrate 1.45
    methyl lactate 5.38
    butyl lactate 2.21
    diethyl carbonate 0.93
    propanediol butyl ether 4.61
    triethyl orthoformate 1.74
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 2.76
    morpholine 12.87
    tert-butylamine 0.44
    n-dodecanol 0.39
    dimethoxymethane 12.38
    ethylene carbonate 1.19
    cyrene 8.15
    2-ethoxyethyl acetate 2.77
    2-ethylhexyl acetate 1.0
    1,2,4-trichlorobenzene 0.23
    4-methylpyridine 1.66
    dibutyl ether 0.76
    2,6-dimethyl-4-heptanol 0.56
    DEF 5.08
    dimethyl isosorbide 13.86
    tetrachloroethylene 0.18
    eugenol 3.39
    triacetin 2.63
    span 80 3.87
    1,4-butanediol 1.6
    1,1-dichloroethane 0.06
    2-methyl-1-pentanol 1.3
    methyl formate 3.0
    2-methyl-1-butanol 1.65
    n-decane 0.02
    butyronitrile 0.84
    3,7-dimethyl-1-octanol 0.67
    1-chlorooctane 0.12
    1-chlorotetradecane 0.07
    n-nonane 0.01
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 2.82
    tetrahydropyran 2.52
    tert-amyl methyl ether 1.21
    2,5,8-trioxanonane 15.79
    1-hexene 0.06
    2-isopropoxyethanol 6.2
    2,2,2-trifluoroethanol 0.95
    methyl butyrate 2.53

    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