Heliotropine butane-2,3-diol acetal

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  • Identifiers

    CAS number
    6412-69-7

    Molecular formula
    C12H14O4

    SMILES
    CC1C(OC(O1)C2=CC3=C(C=C2)OCO3)C

  • Odor profile

    Fragrance
    Floral 78.72%
    Sweet 48.02%
    Vanilla 42.22%
    Powdery 34.76%
    Aromatic 33.19%
    Creamy 32.56%
    Anisic 29.17%
    Hay 26.09%
    Coumarinic 25.47%
    Spicy 24.7%

     

    Flavor
    Bitter 69.41%
    Sweet 34.94%
    Woody 27.91%
    Naphthalic 23.9%
    Coconut 21.61%
    Earthy 21.33%
    Eugenol 20.62%
    Parsley 20.4%
    Cauliflower 20.32%
    Musty 20.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.19 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    312°C

    Flash point

    • 129.96 ˚C est.

  • Synonyms

    • Heliotropine butane-2,3-diol acetal
    • 6412-69-7
    • UNII-7Y4ZV19ZDP
    • 7Y4ZV19ZDP
    • 1,3-Benzodioxole, 5-(4,5-dimethyl-1,3-dioxolan-2-yl)-
    • 1,3-Dioxolane, 4,5-dimethyl-2-(3,4-(methylenedioxy)phenyl)-
    • NSC 15692
    • NSC-15692
    • NSC15692
    • DTXSID00280148
    • Q27269009
    • 5-(4,5-Dimethyl-1,3-dioxolan-2-yl)-2H-1,3-benzodioxole

  • Applications

    Chemical: Heliotropine butane-2,3-diol acetal (CAS 6412-69-7) is commonly used as a fragrance intermediate and odorant in perfumery, often functioning as a fixative to extend scent or as a precursor for synthesis of other aroma chemicals; it may be employed in cosmetics and personal care formulations as a fragrance component; used in household products as a scent additive in cleaners and air fresheners; it can serve as a starting material for aroma-chemical synthesis in industrial manufacturing; potential applications in polymers/plastics and coatings/inks for fragrance release systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 116.2
    methanol 151.1
    isopropanol 107.64
    water 7.13
    ethyl acetate 313.03
    n-propanol 88.65
    acetone 364.13
    n-butanol 84.55
    acetonitrile 447.84
    DMF 622.75
    toluene 41.78
    isobutanol 76.04
    1,4-dioxane 401.33
    methyl acetate 322.91
    THF 381.37
    2-butanone 236.68
    n-pentanol 76.59
    sec-butanol 103.35
    n-hexane 3.86
    ethylene glycol 92.31
    NMP 278.72
    cyclohexane 6.59
    DMSO 668.11
    n-butyl acetate 120.6
    n-octanol 37.39
    chloroform 632.86
    n-propyl acetate 192.68
    acetic acid 392.44
    dichloromethane 702.0
    cyclohexanone 189.41
    propylene glycol 77.12
    isopropyl acetate 196.75
    DMAc 598.67
    2-ethoxyethanol 365.87
    isopentanol 105.1
    n-heptane 3.97
    ethyl formate 185.16
    1,2-dichloroethane 338.1
    n-hexanol 54.27
    2-methoxyethanol 443.8
    isobutyl acetate 119.51
    tetrachloromethane 64.9
    n-pentyl acetate 65.36
    transcutol 835.61
    n-heptanol 32.7
    ethylbenzene 37.89
    MIBK 136.23
    2-propoxyethanol 213.67
    tert-butanol 168.87
    MTBE 170.55
    2-butoxyethanol 115.92
    propionic acid 167.25
    o-xylene 40.43
    formic acid 282.82
    diethyl ether 158.07
    m-xylene 37.87
    p-xylene 58.37
    chlorobenzene 112.01
    dimethyl carbonate 221.17
    n-octane 2.83
    formamide 625.58
    cyclopentanone 279.89
    2-pentanone 175.18
    anisole 173.83
    cyclopentyl methyl ether 135.12
    gamma-butyrolactone 418.93
    1-methoxy-2-propanol 315.95
    pyridine 235.04
    3-pentanone 144.66
    furfural 474.62
    n-dodecane 3.78
    diethylene glycol 268.62
    diisopropyl ether 53.11
    tert-amyl alcohol 143.07
    acetylacetone 381.31
    n-hexadecane 4.38
    acetophenone 185.3
    methyl propionate 237.71
    isopentyl acetate 125.37
    trichloroethylene 743.55
    n-nonanol 39.07
    cyclohexanol 75.8
    benzyl alcohol 122.85
    2-ethylhexanol 43.18
    isooctanol 34.13
    dipropyl ether 57.17
    1,2-dichlorobenzene 135.07
    ethyl lactate 128.4
    propylene carbonate 264.43
    n-methylformamide 323.06
    2-pentanol 72.0
    n-pentane 3.65
    1-propoxy-2-propanol 132.08
    1-methoxy-2-propyl acetate 211.34
    2-(2-methoxypropoxy) propanol 200.2
    mesitylene 27.58
    ε-caprolactone 216.89
    p-cymene 29.56
    epichlorohydrin 533.55
    1,1,1-trichloroethane 270.29
    2-aminoethanol 126.63
    morpholine-4-carbaldehyde 510.98
    sulfolane 383.17
    2,2,4-trimethylpentane 5.33
    2-methyltetrahydrofuran 223.58
    n-hexyl acetate 98.74
    isooctane 3.59
    2-(2-butoxyethoxy)ethanol 225.93
    sec-butyl acetate 138.11
    tert-butyl acetate 194.68
    decalin 7.22
    glycerin 179.43
    diglyme 485.18
    acrylic acid 200.53
    isopropyl myristate 53.36
    n-butyric acid 189.17
    acetyl acetate 305.71
    di(2-ethylhexyl) phthalate 57.32
    ethyl propionate 179.02
    nitromethane 1109.68
    1,2-diethoxyethane 206.75
    benzonitrile 151.16
    trioctyl phosphate 37.42
    1-bromopropane 105.09
    gamma-valerolactone 441.32
    n-decanol 31.21
    triethyl phosphate 87.12
    4-methyl-2-pentanol 61.16
    propionitrile 172.53
    vinylene carbonate 279.85
    1,1,2-trichlorotrifluoroethane 442.85
    DMS 185.43
    cumene 33.07
    2-octanol 25.53
    2-hexanone 134.93
    octyl acetate 61.75
    limonene 34.44
    1,2-dimethoxyethane 516.0
    ethyl orthosilicate 75.61
    tributyl phosphate 57.84
    diacetone alcohol 211.32
    N,N-dimethylaniline 102.93
    acrylonitrile 288.81
    aniline 97.96
    1,3-propanediol 182.0
    bromobenzene 114.24
    dibromomethane 325.58
    1,1,2,2-tetrachloroethane 467.35
    2-methyl-cyclohexyl acetate 93.88
    tetrabutyl urea 67.05
    diisobutyl methanol 34.88
    2-phenylethanol 94.18
    styrene 50.54
    dioctyl adipate 87.42
    dimethyl sulfate 360.51
    ethyl butyrate 120.78
    methyl lactate 167.61
    butyl lactate 74.14
    diethyl carbonate 118.11
    propanediol butyl ether 111.71
    triethyl orthoformate 96.65
    p-tert-butyltoluene 27.94
    methyl 4-tert-butylbenzoate 129.02
    morpholine 367.88
    tert-butylamine 81.46
    n-dodecanol 26.26
    dimethoxymethane 399.36
    ethylene carbonate 222.96
    cyrene 172.26
    2-ethoxyethyl acetate 152.21
    2-ethylhexyl acetate 94.33
    1,2,4-trichlorobenzene 163.2
    4-methylpyridine 194.1
    dibutyl ether 61.73
    2,6-dimethyl-4-heptanol 34.88
    DEF 247.63
    dimethyl isosorbide 265.96
    tetrachloroethylene 286.05
    eugenol 130.31
    triacetin 197.34
    span 80 99.22
    1,4-butanediol 97.93
    1,1-dichloroethane 287.22
    2-methyl-1-pentanol 87.91
    methyl formate 306.37
    2-methyl-1-butanol 88.91
    n-decane 5.54
    butyronitrile 139.58
    3,7-dimethyl-1-octanol 54.4
    1-chlorooctane 26.45
    1-chlorotetradecane 14.49
    n-nonane 4.45
    undecane 4.41
    tert-butylcyclohexane 6.45
    cyclooctane 3.25
    cyclopentanol 82.67
    tetrahydropyran 167.87
    tert-amyl methyl ether 120.58
    2,5,8-trioxanonane 348.65
    1-hexene 19.24
    2-isopropoxyethanol 232.92
    2,2,2-trifluoroethanol 302.55
    methyl butyrate 206.58

    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