1-(5-Propyl-1,3-benzodioxol-2-yl)ethanone

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  • Identifiers

    CAS number
    1370699-98-1

    Molecular formula
    C12H14O3

    SMILES
    CCCC1=CC2=C(C=C1)OC(O2)C(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 52.95%
    Spicy 44.91%
    Sweet 44.45%
    Fruity 36.36%
    Green 35.31%
    Herbal 34.25%
    Woody 32.68%
    Fresh 32.21%
    Powdery 27.95%
    Balsamic 27.58%

     

    Flavor
    Woody 51.26%
    Sweet 49.4%
    Spice 47.16%
    Spicy 38.87%
    Herbal 37.6%
    Balsam 28.5%
    Smoky 28.46%
    Powdery 28.37%
    Warm 28.32%
    Clove 27.54%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.77 (neutral)

    Molecular weight
    206.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    307°C

    Flash point

    • 127.54 ˚C est.

  • Synonyms

    • DTXSID001033547
    • 1-(5-propyl-1,3-benzodioxol-2-yl)ethanone
    • 1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone
    • RefChem:426610
    • DTXCID901518447
    • 700-902-0
    • 1370699-98-1
    • SCHEMBL1291782
    • 1-(5-Propylbenzo[d][1,3]dioxol-2-yl)ethan-1-one
    • 1370699-98-1

  • Applications

    1-(5-Propyl-1,3-benzodioxol-2-yl)ethanone (CAS 1370699-98-1) is an aryl ketone bearing a benzodioxole ring, primarily used as a fragrance intermediate and odorant in the fragrance and flavor industries. In cosmetics and personal care, it may serve as a fragrance ingredient or precursor for synthesizing aromatic compounds, contributing to the aroma profile of perfumes and skincare products. In household products and cleaners, it can be used as a scent component to enhance fragrance perception. In industrial manufacturing, it is recognized as a synthetic building block for fragrance and aroma compounds, supporting formulation development in consumer product sectors, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 373.57
    methanol 536.98
    isopropanol 218.3
    water 0.59
    ethyl acetate 563.18
    n-propanol 254.63
    acetone 674.73
    n-butanol 255.74
    acetonitrile 476.59
    DMF 1088.41
    toluene 148.3
    isobutanol 198.86
    1,4-dioxane 567.16
    methyl acetate 509.65
    THF 603.31
    2-butanone 451.26
    n-pentanol 197.09
    sec-butanol 208.02
    n-hexane 6.14
    ethylene glycol 192.35
    NMP 542.9
    cyclohexane 12.16
    DMSO 778.28
    n-butyl acetate 368.31
    n-octanol 94.84
    chloroform 942.75
    n-propyl acetate 310.58
    acetic acid 573.65
    dichloromethane 994.2
    cyclohexanone 438.56
    propylene glycol 165.08
    isopropyl acetate 357.5
    DMAc 754.42
    2-ethoxyethanol 512.97
    isopentanol 282.07
    n-heptane 4.35
    ethyl formate 363.88
    1,2-dichloroethane 720.26
    n-hexanol 187.75
    2-methoxyethanol 840.67
    isobutyl acetate 232.0
    tetrachloromethane 74.55
    n-pentyl acetate 182.34
    transcutol 1718.11
    n-heptanol 83.1
    ethylbenzene 95.06
    MIBK 276.7
    2-propoxyethanol 460.13
    tert-butanol 302.84
    MTBE 309.67
    2-butoxyethanol 226.11
    propionic acid 282.67
    o-xylene 106.03
    formic acid 318.91
    diethyl ether 301.6
    m-xylene 116.5
    p-xylene 128.13
    chlorobenzene 307.37
    dimethyl carbonate 278.4
    n-octane 4.27
    formamide 507.47
    cyclopentanone 543.74
    2-pentanone 407.78
    anisole 285.55
    cyclopentyl methyl ether 263.29
    gamma-butyrolactone 655.96
    1-methoxy-2-propanol 546.95
    pyridine 452.42
    3-pentanone 266.24
    furfural 670.28
    n-dodecane 6.83
    diethylene glycol 551.28
    diisopropyl ether 84.54
    tert-amyl alcohol 268.0
    acetylacetone 634.54
    n-hexadecane 7.89
    acetophenone 296.23
    methyl propionate 406.66
    isopentyl acetate 363.61
    trichloroethylene 1267.58
    n-nonanol 84.32
    cyclohexanol 189.32
    benzyl alcohol 264.11
    2-ethylhexanol 118.75
    isooctanol 78.73
    dipropyl ether 85.34
    1,2-dichlorobenzene 299.67
    ethyl lactate 178.42
    propylene carbonate 446.64
    n-methylformamide 517.83
    2-pentanol 179.64
    n-pentane 6.09
    1-propoxy-2-propanol 271.19
    1-methoxy-2-propyl acetate 391.16
    2-(2-methoxypropoxy) propanol 287.1
    mesitylene 69.23
    ε-caprolactone 452.96
    p-cymene 59.06
    epichlorohydrin 886.62
    1,1,1-trichloroethane 427.63
    2-aminoethanol 257.63
    morpholine-4-carbaldehyde 710.26
    sulfolane 605.14
    2,2,4-trimethylpentane 10.27
    2-methyltetrahydrofuran 409.9
    n-hexyl acetate 258.81
    isooctane 7.97
    2-(2-butoxyethoxy)ethanol 401.53
    sec-butyl acetate 239.32
    tert-butyl acetate 350.04
    decalin 16.34
    glycerin 318.87
    diglyme 714.83
    acrylic acid 320.79
    isopropyl myristate 94.27
    n-butyric acid 438.59
    acetyl acetate 405.51
    di(2-ethylhexyl) phthalate 113.76
    ethyl propionate 268.21
    nitromethane 972.93
    1,2-diethoxyethane 418.62
    benzonitrile 335.26
    trioctyl phosphate 76.64
    1-bromopropane 250.12
    gamma-valerolactone 725.17
    n-decanol 65.89
    triethyl phosphate 110.2
    4-methyl-2-pentanol 134.69
    propionitrile 308.19
    vinylene carbonate 429.99
    1,1,2-trichlorotrifluoroethane 585.81
    DMS 339.52
    cumene 71.74
    2-octanol 64.48
    2-hexanone 260.22
    octyl acetate 122.97
    limonene 75.85
    1,2-dimethoxyethane 674.07
    ethyl orthosilicate 104.08
    tributyl phosphate 111.13
    diacetone alcohol 379.09
    N,N-dimethylaniline 161.16
    acrylonitrile 459.6
    aniline 245.6
    1,3-propanediol 390.12
    bromobenzene 320.63
    dibromomethane 548.15
    1,1,2,2-tetrachloroethane 901.75
    2-methyl-cyclohexyl acetate 162.75
    tetrabutyl urea 128.81
    diisobutyl methanol 71.95
    2-phenylethanol 238.54
    styrene 131.5
    dioctyl adipate 145.56
    dimethyl sulfate 349.51
    ethyl butyrate 195.4
    methyl lactate 253.99
    butyl lactate 165.15
    diethyl carbonate 165.52
    propanediol butyl ether 266.86
    triethyl orthoformate 142.44
    p-tert-butyltoluene 57.38
    methyl 4-tert-butylbenzoate 185.85
    morpholine 593.83
    tert-butylamine 152.01
    n-dodecanol 53.38
    dimethoxymethane 626.31
    ethylene carbonate 370.06
    cyrene 240.54
    2-ethoxyethyl acetate 341.27
    2-ethylhexyl acetate 257.67
    1,2,4-trichlorobenzene 340.46
    4-methylpyridine 504.0
    dibutyl ether 126.27
    2,6-dimethyl-4-heptanol 71.95
    DEF 473.98
    dimethyl isosorbide 386.92
    tetrachloroethylene 530.88
    eugenol 217.13
    triacetin 262.56
    span 80 187.9
    1,4-butanediol 173.93
    1,1-dichloroethane 552.08
    2-methyl-1-pentanol 226.22
    methyl formate 471.14
    2-methyl-1-butanol 252.91
    n-decane 9.21
    butyronitrile 293.71
    3,7-dimethyl-1-octanol 116.85
    1-chlorooctane 60.92
    1-chlorotetradecane 29.01
    n-nonane 7.5
    undecane 7.77
    tert-butylcyclohexane 14.53
    cyclooctane 4.84
    cyclopentanol 176.58
    tetrahydropyran 354.88
    tert-amyl methyl ether 217.57
    2,5,8-trioxanonane 475.75
    1-hexene 49.88
    2-isopropoxyethanol 348.98
    2,2,2-trifluoroethanol 266.92
    methyl butyrate 354.75

    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