5-(3,4-Methylenedioxyphenyl)pentanoic acid

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  • Identifiers

    CAS number
    41917-45-7

    Molecular formula
    C12H14O4

    SMILES
    C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 43.98%
    Floral 39.2%
    Balsamic 37.32%
    Odorless 31.42%
    Animal 30.7%
    Honey 29.35%
    Spicy 28.95%
    Vanilla 28.87%
    Powdery 26.85%
    Creamy 26.82%

     

    Flavor
    Sweet 51.52%
    Creamy 36.51%
    Waxy 35.48%
    Coconut 34.58%
    Fatty 34.32%
    Odorless 32.53%
    Mild 31.79%
    Oily 30.06%
    Faint 29.66%
    Woody 27.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.52 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    361°C

    Melting point expt.

    • 100 - 101 °C

    Flash point

    • 187.58 ˚C est.

  • Synonyms

    • 41917-45-7
    • 1,3-Benzodioxole-5-pentanoic acid
    • 5-(1,3-benzodioxol-5-yl)pentanoic acid
    • 5-(3,4-Methylenedioxyphenyl)pentanoic acid
    • 5-(2H-1,3-BENZODIOXOL-5-YL)PENTANOIC ACID
    • 5-(1,3-dioxaindan-5-yl)pentanoic acid
    • Piperhydronic acid
    • Tetrahydropiperinic acid
    • CQ6GR7TE6Z
    • DTXSID90415785
    • CHEBI:174137
    • RBA91745
    • EBC-618297
    • 1,3-Benzodioxole-5-pentanoic acid, 9CI
    • 5-(Benzo[d][1,3]dioxol-5-yl)pentanoic acid
    • EN300-7462313
    • Z3241383247
    • 41917-45-7

  • Applications

    5-(3,4-Methylenedioxyphenyl)pentanoic acid (CAS 41917-45-7) is primarily used as a synthetic intermediate in fragrance chemistry, where the benzodioxole-bearing aryl side chain serves as a versatile building block for aroma compounds and tailor-made scents. It is also evaluated as a precursor for specialty polymers and resins, with the carboxyl group enabling ester or amide linkages for coatings, adhesives, or polymer blends. In pharmaceutical research, it may be explored as a scaffold for arylpentanoic acid derivatives used in medicinal chemistry programs. In cosmetics and personal care, it can function as a fragrance precursor for formulations with benzodioxole-note profiles, subject to formulation limits and local regulations. Additionally, in cleaning and household products, it may be used as a fragrance component or fragrance precursor under appropriate regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 145.39
    methanol 239.29
    isopropanol 106.85
    water 0.88
    ethyl acetate 75.27
    n-propanol 110.34
    acetone 135.15
    n-butanol 81.95
    acetonitrile 74.01
    DMF 274.3
    toluene 5.32
    isobutanol 67.83
    1,4-dioxane 138.98
    methyl acetate 81.17
    THF 181.31
    2-butanone 92.24
    n-pentanol 72.74
    sec-butanol 93.23
    n-hexane 0.47
    ethylene glycol 134.35
    NMP 88.65
    cyclohexane 0.55
    DMSO 565.73
    n-butyl acetate 40.9
    n-octanol 16.91
    chloroform 61.97
    n-propyl acetate 52.88
    acetic acid 129.65
    dichloromethane 61.13
    cyclohexanone 71.65
    propylene glycol 158.18
    isopropyl acetate 46.69
    DMAc 282.25
    2-ethoxyethanol 312.98
    isopentanol 79.91
    n-heptane 0.52
    ethyl formate 40.6
    1,2-dichloroethane 52.83
    n-hexanol 43.24
    2-methoxyethanol 406.71
    isobutyl acetate 35.65
    tetrachloromethane 5.36
    n-pentyl acetate 20.64
    transcutol 614.55
    n-heptanol 19.22
    ethylbenzene 6.88
    MIBK 53.92
    2-propoxyethanol 150.0
    tert-butanol 139.58
    MTBE 48.9
    2-butoxyethanol 66.45
    propionic acid 79.14
    o-xylene 7.38
    formic acid 150.96
    diethyl ether 41.33
    m-xylene 7.44
    p-xylene 9.99
    chlorobenzene 14.03
    dimethyl carbonate 44.7
    n-octane 0.45
    formamide 273.15
    cyclopentanone 93.22
    2-pentanone 69.57
    anisole 42.81
    cyclopentyl methyl ether 41.63
    gamma-butyrolactone 102.47
    1-methoxy-2-propanol 265.07
    pyridine 46.69
    3-pentanone 41.2
    furfural 106.7
    n-dodecane 0.73
    diethylene glycol 232.87
    diisopropyl ether 12.25
    tert-amyl alcohol 105.76
    acetylacetone 97.54
    n-hexadecane 0.82
    acetophenone 46.69
    methyl propionate 66.93
    isopentyl acetate 44.91
    trichloroethylene 98.33
    n-nonanol 17.19
    cyclohexanol 41.94
    benzyl alcohol 52.98
    2-ethylhexanol 21.32
    isooctanol 17.86
    dipropyl ether 15.79
    1,2-dichlorobenzene 19.44
    ethyl lactate 51.36
    propylene carbonate 57.34
    n-methylformamide 141.39
    2-pentanol 49.69
    n-pentane 0.34
    1-propoxy-2-propanol 88.05
    1-methoxy-2-propyl acetate 73.7
    2-(2-methoxypropoxy) propanol 98.47
    mesitylene 6.02
    ε-caprolactone 65.3
    p-cymene 7.22
    epichlorohydrin 167.07
    1,1,1-trichloroethane 26.46
    2-aminoethanol 198.02
    morpholine-4-carbaldehyde 156.95
    sulfolane 142.54
    2,2,4-trimethylpentane 0.95
    2-methyltetrahydrofuran 76.0
    n-hexyl acetate 33.24
    isooctane 0.83
    2-(2-butoxyethoxy)ethanol 147.25
    sec-butyl acetate 37.06
    tert-butyl acetate 57.36
    decalin 1.1
    glycerin 255.65
    diglyme 222.97
    acrylic acid 78.16
    isopropyl myristate 16.66
    n-butyric acid 84.13
    acetyl acetate 40.63
    di(2-ethylhexyl) phthalate 24.34
    ethyl propionate 42.76
    nitromethane 218.84
    1,2-diethoxyethane 89.55
    benzonitrile 33.96
    trioctyl phosphate 15.93
    1-bromopropane 16.11
    gamma-valerolactone 145.25
    n-decanol 14.02
    triethyl phosphate 23.31
    4-methyl-2-pentanol 35.09
    propionitrile 48.4
    vinylene carbonate 49.79
    1,1,2-trichlorotrifluoroethane 149.53
    DMS 46.97
    cumene 7.17
    2-octanol 12.14
    2-hexanone 51.46
    octyl acetate 21.19
    limonene 8.65
    1,2-dimethoxyethane 236.79
    ethyl orthosilicate 21.78
    tributyl phosphate 21.42
    diacetone alcohol 111.85
    N,N-dimethylaniline 26.97
    acrylonitrile 64.92
    aniline 26.97
    1,3-propanediol 201.14
    bromobenzene 11.32
    dibromomethane 29.15
    1,1,2,2-tetrachloroethane 85.6
    2-methyl-cyclohexyl acetate 31.42
    tetrabutyl urea 30.28
    diisobutyl methanol 14.45
    2-phenylethanol 42.01
    styrene 8.09
    dioctyl adipate 29.63
    dimethyl sulfate 81.18
    ethyl butyrate 31.05
    methyl lactate 77.68
    butyl lactate 35.12
    diethyl carbonate 27.14
    propanediol butyl ether 86.91
    triethyl orthoformate 28.19
    p-tert-butyltoluene 6.92
    methyl 4-tert-butylbenzoate 42.94
    morpholine 208.61
    tert-butylamine 40.45
    n-dodecanol 11.36
    dimethoxymethane 185.09
    ethylene carbonate 42.81
    cyrene 73.95
    2-ethoxyethyl acetate 49.55
    2-ethylhexyl acetate 30.31
    1,2,4-trichlorobenzene 25.58
    4-methylpyridine 38.71
    dibutyl ether 19.02
    2,6-dimethyl-4-heptanol 14.45
    DEF 71.88
    dimethyl isosorbide 111.25
    tetrachloroethylene 45.21
    eugenol 54.66
    triacetin 54.44
    span 80 56.61
    1,4-butanediol 118.08
    1,1-dichloroethane 37.05
    2-methyl-1-pentanol 63.66
    methyl formate 85.89
    2-methyl-1-butanol 70.81
    n-decane 1.0
    butyronitrile 42.83
    3,7-dimethyl-1-octanol 23.8
    1-chlorooctane 6.11
    1-chlorotetradecane 3.3
    n-nonane 0.76
    undecane 0.82
    tert-butylcyclohexane 1.15
    cyclooctane 0.34
    cyclopentanol 47.14
    tetrahydropyran 57.35
    tert-amyl methyl ether 39.98
    2,5,8-trioxanonane 173.9
    1-hexene 4.12
    2-isopropoxyethanol 165.75
    2,2,2-trifluoroethanol 63.51
    methyl butyrate 53.97

    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