1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C13H16O4

    SMILES
    CC(CCC1=CC2=C(C=C1)OCO2)OC(=O)C

  • Odor profile

    Floral 82.08%
    Sweet 64.48%
    Fruity 53.96%
    Spicy 40.73%
    Powdery 38.73%
    Balsamic 37.8%
    Fresh 35.88%
    Woody 33.02%
    Jasmin 32.83%
    Vanilla 27.49%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.43 (neutral)

    Molecular weight
    236.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point est.
    146.58 ˚C

  • Synonyms

    • 68844-96-2
    • 3-(1,3-Benzodioxol-5-yl)-1-methylpropyl acetate
    • EINECS 272-444-5
    • DTXSID70867723
    • alpha-Methyl-1,3-benzodioxole-5-propanol, acetate
    • 1,3-Benzodioxole-5-propanol, alpha-methyl-, acetate
    • NSC 405387
    • 1,3-Benzodioxole-5-propanol, .alpha.-methyl-, acetate
    • 1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate
    • 1,3-Benzodioxole-5-propanol, .alpha.-methyl-, 5-acetate
    • NSC405387
    • .alpha.-Methyl-1, acetate
    • 1, .alpha.-methyl-, acetate
    • SCHEMBL9958679
    • DTXCID10815889
    • WPDTWMWIRBCOSB-UHFFFAOYSA-N
    • NSC-405387
    • NS00061428

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 116.4
    methanol 158.6
    isopropanol 103.14
    water 1.39
    ethyl acetate 120.92
    n-propanol 90.05
    acetone 202.97
    n-butanol 68.25
    acetonitrile 196.83
    DMF 353.38
    toluene 22.6
    isobutanol 63.5
    1,4-dioxane 334.14
    methyl acetate 147.71
    THF 270.85
    2-butanone 120.21
    n-pentanol 63.72
    sec-butanol 82.35
    n-hexane 1.42
    ethylene glycol 83.5
    NMP 165.36
    cyclohexane 2.1
    DMSO 499.0
    n-butyl acetate 56.8
    n-octanol 24.45
    chloroform 359.83
    n-propyl acetate 67.61
    acetic acid 219.62
    dichloromethane 354.02
    cyclohexanone 121.26
    propylene glycol 99.35
    isopropyl acetate 66.45
    DMAc 394.83
    2-ethoxyethanol 280.84
    isopentanol 66.02
    n-heptane 1.08
    ethyl formate 76.63
    1,2-dichloroethane 183.87
    n-hexanol 42.67
    2-methoxyethanol 370.14
    isobutyl acetate 51.37
    tetrachloromethane 17.95
    n-pentyl acetate 30.54
    transcutol 578.4
    n-heptanol 19.71
    ethylbenzene 18.07
    MIBK 64.12
    2-propoxyethanol 163.15
    tert-butanol 141.85
    MTBE 76.59
    2-butoxyethanol 69.16
    propionic acid 105.45
    o-xylene 20.25
    formic acid 144.45
    diethyl ether 73.88
    m-xylene 20.07
    p-xylene 27.31
    chlorobenzene 62.06
    dimethyl carbonate 75.19
    n-octane 0.99
    formamide 220.32
    cyclopentanone 146.46
    2-pentanone 78.59
    anisole 94.25
    cyclopentyl methyl ether 71.96
    gamma-butyrolactone 182.03
    1-methoxy-2-propanol 252.09
    pyridine 127.05
    3-pentanone 66.18
    furfural 209.48
    n-dodecane 1.88
    diethylene glycol 239.68
    diisopropyl ether 18.68
    tert-amyl alcohol 91.62
    acetylacetone 162.83
    n-hexadecane 2.14
    acetophenone 83.4
    methyl propionate 101.76
    isopentyl acetate 62.35
    trichloroethylene 345.59
    n-nonanol 24.38
    cyclohexanol 51.77
    benzyl alcohol 83.66
    2-ethylhexanol 25.83
    isooctanol 19.49
    dipropyl ether 27.13
    1,2-dichlorobenzene 67.42
    ethyl lactate 61.02
    propylene carbonate 101.22
    n-methylformamide 155.0
    2-pentanol 41.41
    n-pentane 1.01
    1-propoxy-2-propanol 90.09
    1-methoxy-2-propyl acetate 101.76
    2-(2-methoxypropoxy) propanol 124.82
    mesitylene 13.34
    ε-caprolactone 114.22
    p-cymene 14.71
    epichlorohydrin 296.91
    1,1,1-trichloroethane 108.43
    2-aminoethanol 119.24
    morpholine-4-carbaldehyde 297.04
    sulfolane 191.24
    2,2,4-trimethylpentane 1.87
    2-methyltetrahydrofuran 131.57
    n-hexyl acetate 53.66
    isooctane 1.41
    2-(2-butoxyethoxy)ethanol 154.35
    sec-butyl acetate 49.71
    tert-butyl acetate 75.94
    decalin 3.22
    glycerin 185.79
    diglyme 273.32
    acrylic acid 104.09
    isopropyl myristate 28.81
    n-butyric acid 100.29
    acetyl acetate 97.57
    di(2-ethylhexyl) phthalate 37.33
    ethyl propionate 63.21
    nitromethane 432.18
    1,2-diethoxyethane 121.02
    benzonitrile 82.95
    trioctyl phosphate 22.36
    1-bromopropane 61.03
    gamma-valerolactone 259.77
    n-decanol 19.86
    triethyl phosphate 40.35
    4-methyl-2-pentanol 31.08
    propionitrile 96.9
    vinylene carbonate 113.22
    1,1,2-trichlorotrifluoroethane 213.69
    DMS 79.49
    cumene 16.0
    2-octanol 14.97
    2-hexanone 69.07
    octyl acetate 33.91
    limonene 17.36
    1,2-dimethoxyethane 321.55
    ethyl orthosilicate 36.38
    tributyl phosphate 34.59
    diacetone alcohol 107.75
    N,N-dimethylaniline 54.16
    acrylonitrile 129.87
    aniline 67.82
    1,3-propanediol 151.83
    bromobenzene 59.98
    dibromomethane 170.32
    1,1,2,2-tetrachloroethane 255.63
    2-methyl-cyclohexyl acetate 52.07
    tetrabutyl urea 46.15
    diisobutyl methanol 18.8
    2-phenylethanol 61.3
    styrene 25.43
    dioctyl adipate 49.12
    dimethyl sulfate 131.01
    ethyl butyrate 49.24
    methyl lactate 86.38
    butyl lactate 40.99
    diethyl carbonate 48.46
    propanediol butyl ether 80.57
    triethyl orthoformate 44.18
    p-tert-butyltoluene 13.82
    methyl 4-tert-butylbenzoate 65.69
    morpholine 334.24
    tert-butylamine 53.11
    n-dodecanol 16.91
    dimethoxymethane 237.39
    ethylene carbonate 92.08
    cyrene 104.51
    2-ethoxyethyl acetate 73.96
    2-ethylhexyl acetate 45.84
    1,2,4-trichlorobenzene 83.42
    4-methylpyridine 109.98
    dibutyl ether 33.32
    2,6-dimethyl-4-heptanol 18.8
    DEF 100.69
    dimethyl isosorbide 156.96
    tetrachloroethylene 121.78
    eugenol 77.68
    triacetin 89.64
    span 80 70.0
    1,4-butanediol 87.24
    1,1-dichloroethane 151.91
    2-methyl-1-pentanol 58.23
    methyl formate 123.97
    2-methyl-1-butanol 55.87
    n-decane 2.55
    butyronitrile 79.73
    3,7-dimethyl-1-octanol 31.72
    1-chlorooctane 14.64
    1-chlorotetradecane 7.88
    n-nonane 2.0
    undecane 2.13
    tert-butylcyclohexane 2.91
    cyclooctane 0.82
    cyclopentanol 60.75
    tetrahydropyran 126.18
    tert-amyl methyl ether 53.44
    2,5,8-trioxanonane 222.25
    1-hexene 9.89
    2-isopropoxyethanol 157.79
    2,2,2-trifluoroethanol 104.97
    methyl butyrate 75.85

    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

Botanical

Name CAS Botanical Proportion
Rue (Malaysia) 2 8014-29-7 Ruta angustifolia Pers., fam. Rutaceae 0.28%