1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, 1-acetate, (2R,3R)-

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  • Identifiers

    CAS number
    112448-60-9

    Molecular formula
    C22H24O7

    SMILES
    CC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC4=C(C=C3)OCO4)CO

    Safety labels

  • Odor profile

    Fragrance
    Floral 61.42%
    Sweet 42.19%
    Balsamic 37.93%
    Spicy 31.45%
    Powdery 31.12%
    Fruity 29.95%
    Fresh 29.77%
    Odorless 27.24%
    Vanilla 26.15%
    Jasmin 25.1%

     

    Flavor
    Bitter 74.76%
    Bland 28.19%
    Odorless 25.21%
    Mild 23.74%
    Sweet-like 22.26%
    Floral 21.64%
    Parsley 20.38%
    Cedarleaf 20.09%
    Heather 19.45%
    Ethyl benzoate 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.46 (neutral)

    Molecular weight
    400.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    622°C

    Flash point

    • 199.48 ˚C est.

  • Synonyms

    • 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, 1-acetate, (2R,3R)-
    • 112448-60-9
    • ((2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl) acetate
    • [(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl] acetate
    • RefChem:73161
    • DTXSID501147444
    • (2R,3R)-2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutyl acetate
    • 112448-60-9

  • Applications

    Chemical name: 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, 1-acetate, (2R,3R)-; CAS 112448-60-9 is a chiral diol derivative bearing two benzodioxole-phenylmethyl groups and an acetate-protected 1,4-butanediol scaffold. It is primarily used as a chiral intermediate in pharmaceutical synthesis, as a precursor for fragrance and flavor compounds containing benzodioxole motifs, and as a protected diol building block for polymer and coating chemistries (to be deprotected for polyester or polyurethane formation). It may also serve as a research intermediate for the development of additional chiral compounds, and could find roles in specialty plastics formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.43
    methanol 18.38
    isopropanol 17.3
    water 0.18
    ethyl acetate 31.56
    n-propanol 16.47
    acetone 87.67
    n-butanol 12.02
    acetonitrile 48.46
    DMF 114.26
    toluene 2.62
    isobutanol 9.68
    1,4-dioxane 56.67
    methyl acetate 39.38
    THF 166.21
    2-butanone 50.47
    n-pentanol 11.24
    sec-butanol 13.33
    n-hexane 0.11
    ethylene glycol 10.79
    NMP 41.81
    cyclohexane 0.28
    DMSO 405.14
    n-butyl acetate 11.67
    n-octanol 7.72
    chloroform 123.81
    n-propyl acetate 18.06
    acetic acid 92.43
    dichloromethane 102.72
    cyclohexanone 47.18
    propylene glycol 12.81
    isopropyl acetate 19.39
    DMAc 181.66
    2-ethoxyethanol 73.56
    isopentanol 10.31
    n-heptane 0.24
    ethyl formate 26.41
    1,2-dichloroethane 42.13
    n-hexanol 6.41
    2-methoxyethanol 90.97
    isobutyl acetate 11.25
    tetrachloromethane 5.23
    n-pentyl acetate 12.73
    transcutol 101.33
    n-heptanol 7.06
    ethylbenzene 1.77
    MIBK 16.44
    2-propoxyethanol 50.43
    tert-butanol 16.73
    MTBE 7.41
    2-butoxyethanol 28.95
    propionic acid 27.29
    o-xylene 1.95
    formic acid 42.54
    diethyl ether 10.15
    m-xylene 1.5
    p-xylene 3.03
    chlorobenzene 8.75
    dimethyl carbonate 29.31
    n-octane 0.24
    formamide 83.95
    cyclopentanone 80.11
    2-pentanone 28.7
    anisole 11.05
    cyclopentyl methyl ether 13.21
    gamma-butyrolactone 84.91
    1-methoxy-2-propanol 60.87
    pyridine 36.46
    3-pentanone 19.45
    furfural 60.28
    n-dodecane 0.38
    diethylene glycol 50.59
    diisopropyl ether 2.08
    tert-amyl alcohol 12.83
    acetylacetone 57.38
    n-hexadecane 0.44
    acetophenone 17.57
    methyl propionate 28.74
    isopentyl acetate 12.75
    trichloroethylene 117.73
    n-nonanol 8.83
    cyclohexanol 8.68
    benzyl alcohol 16.43
    2-ethylhexanol 4.72
    isooctanol 6.7
    dipropyl ether 6.4
    1,2-dichlorobenzene 10.41
    ethyl lactate 18.75
    propylene carbonate 31.85
    n-methylformamide 47.51
    2-pentanol 6.57
    n-pentane 0.1
    1-propoxy-2-propanol 28.55
    1-methoxy-2-propyl acetate 27.87
    2-(2-methoxypropoxy) propanol 32.7
    mesitylene 1.03
    ε-caprolactone 34.81
    p-cymene 1.84
    epichlorohydrin 119.61
    1,1,1-trichloroethane 28.81
    2-aminoethanol 16.84
    morpholine-4-carbaldehyde 75.03
    sulfolane 97.63
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 28.6
    n-hexyl acetate 15.81
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 42.66
    sec-butyl acetate 10.84
    tert-butyl acetate 16.72
    decalin 0.24
    glycerin 31.23
    diglyme 82.47
    acrylic acid 30.94
    isopropyl myristate 7.96
    n-butyric acid 34.93
    acetyl acetate 30.42
    di(2-ethylhexyl) phthalate 10.38
    ethyl propionate 16.51
    nitromethane 209.16
    1,2-diethoxyethane 25.03
    benzonitrile 17.85
    trioctyl phosphate 7.66
    1-bromopropane 9.78
    gamma-valerolactone 108.99
    n-decanol 6.66
    triethyl phosphate 10.31
    4-methyl-2-pentanol 4.77
    propionitrile 24.93
    vinylene carbonate 36.18
    1,1,2-trichlorotrifluoroethane 90.36
    DMS 18.42
    cumene 1.43
    2-octanol 5.01
    2-hexanone 19.95
    octyl acetate 10.35
    limonene 2.23
    1,2-dimethoxyethane 88.1
    ethyl orthosilicate 9.42
    tributyl phosphate 9.9
    diacetone alcohol 30.16
    N,N-dimethylaniline 7.25
    acrylonitrile 39.59
    aniline 9.18
    1,3-propanediol 33.77
    bromobenzene 8.17
    dibromomethane 40.52
    1,1,2,2-tetrachloroethane 82.23
    2-methyl-cyclohexyl acetate 12.09
    tetrabutyl urea 14.87
    diisobutyl methanol 3.31
    2-phenylethanol 13.08
    styrene 2.54
    dioctyl adipate 14.32
    dimethyl sulfate 52.14
    ethyl butyrate 12.46
    methyl lactate 26.71
    butyl lactate 16.29
    diethyl carbonate 11.2
    propanediol butyl ether 23.71
    triethyl orthoformate 12.69
    p-tert-butyltoluene 1.58
    methyl 4-tert-butylbenzoate 19.59
    morpholine 66.53
    tert-butylamine 4.32
    n-dodecanol 4.98
    dimethoxymethane 78.32
    ethylene carbonate 30.5
    cyrene 33.47
    2-ethoxyethyl acetate 24.84
    2-ethylhexyl acetate 8.53
    1,2,4-trichlorobenzene 15.01
    4-methylpyridine 21.13
    dibutyl ether 8.49
    2,6-dimethyl-4-heptanol 3.31
    DEF 31.61
    dimethyl isosorbide 45.75
    tetrachloroethylene 39.4
    eugenol 23.16
    triacetin 27.44
    span 80 20.64
    1,4-butanediol 18.2
    1,1-dichloroethane 35.42
    2-methyl-1-pentanol 9.33
    methyl formate 44.71
    2-methyl-1-butanol 9.13
    n-decane 0.62
    butyronitrile 19.42
    3,7-dimethyl-1-octanol 7.49
    1-chlorooctane 3.56
    1-chlorotetradecane 1.61
    n-nonane 0.46
    undecane 0.47
    tert-butylcyclohexane 0.18
    cyclooctane 0.11
    cyclopentanol 14.84
    tetrahydropyran 26.92
    tert-amyl methyl ether 6.33
    2,5,8-trioxanonane 63.05
    1-hexene 0.88
    2-isopropoxyethanol 38.43
    2,2,2-trifluoroethanol 46.63
    methyl butyrate 21.32

    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