N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide

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  • Identifiers

    CAS number
    745047-51-2

    Molecular formula
    C15H21NO3

    SMILES
    CCCC(CCC)NC(=O)C1=CC2=C(C=C1)OCO2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 38.18%
    Cooling 37.28%
    Savory 36.65%
    Meaty 31.08%
    Mint 30.36%
    Herbal 26.91%
    Roasted 26.09%
    Spicy 24.15%
    Animal 23.53%
    Milky 20.64%

     

    Flavor
    Bitter 41.55%
    Herbal 36.65%
    Bland 30.98%
    Odorless 29.6%
    Mild 22.4%
    Lovage 20.89%
    Cedarleaf 20.76%
    Parsley 19.99%
    Outdoor 19.16%
    Warm 19.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.7 (neutral)

    Molecular weight
    263.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    421°C

    Melting point expt.

    • 116.00 °C. @ 760.00 mm Hg

    Flash point

    • 163.89 ˚C est.

    Solubility expt.

    • Soluble in non-polar organic solvents; insoluble in water
    • Sparingly soluble (in ethanol)

  • Synonyms

    • 745047-51-2
    • N-(heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide
    • N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
    • N-(HEPTAN-4-YL)BENZO(D)(1,3)DIOXOLE-5-CARBOXAMIDE
    • FEMA No. 4232
    • 1,3-Benzodioxole-5-carboxamide, N-(1-propylbutyl)-
    • UNII-4E1875N4ZT
    • 4E1875N4ZT
    • N-(HEPTAN-4-YL)-2H-1,3-BENZODIOXOLE-5-CARBOXAMIDE
    • DTXSID90225503
    • N-(Heptan-4-yl)benzo(d)(1,3)dioxole-5-carboxamide [FIFH]
    • N-(HEPTAN-4-YL)BENZO(D)(1,3)DIOXOLE-5-CARBOXAMIDE [FHFI]
    • N-(Heptan-4-yl)benzo(d)(1,3)dioxole-5-carboxamide (FIFH)
    • RefChem:161477
    • DTXCID50147994
    • 1,3-Benzodioxole-5-carboxamide,N-(1-propylbutyl)-
    • N-heptan-4-yl-1,3-benzodioxole-5-carboxamide
    • SCHEMBL701035
    • CHEBI:173870
    • EX-A3060
    • MFCD08443801
    • AKOS027254948
    • N-Allyl-3,4-(methylenedioxy)-Benzamide
    • BS-17517
    • CS-0152448
    • NS00126984
    • F689679
    • Q27259469
    • N-(heptan-4-yl)benzo-[d]-[1,3]-dioxole-5-carboxamide
    • 745047-51-2

  • Applications

    N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide (CAS 745047-51-2) is primarily regarded as an odorant and fragrance-chemical intermediate, with potential use in fragrance formulations and perfumes, and in cosmetics/personal care as a fragrance ingredient. It may also serve as an intermediate for the synthesis of aroma chemicals in industrial manufacturing, and can be found in household products to impart or mask fragrance, as well as in coatings and inks as a fragrance additive. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 146.98
    methanol 259.38
    isopropanol 77.99
    water 0.32
    ethyl acetate 251.72
    n-propanol 96.29
    acetone 278.22
    n-butanol 100.34
    acetonitrile 181.75
    DMF 434.87
    toluene 43.92
    isobutanol 69.95
    1,4-dioxane 210.09
    methyl acetate 211.45
    THF 293.76
    2-butanone 192.0
    n-pentanol 73.93
    sec-butanol 70.34
    n-hexane 1.3
    ethylene glycol 46.91
    NMP 301.24
    cyclohexane 3.84
    DMSO 359.81
    n-butyl acetate 134.35
    n-octanol 29.28
    chloroform 578.5
    n-propyl acetate 130.49
    acetic acid 333.09
    dichloromethane 580.93
    cyclohexanone 269.99
    propylene glycol 61.17
    isopropyl acetate 154.96
    DMAc 424.1
    2-ethoxyethanol 186.65
    isopentanol 96.07
    n-heptane 1.2
    ethyl formate 141.93
    1,2-dichloroethane 333.2
    n-hexanol 55.54
    2-methoxyethanol 299.6
    isobutyl acetate 95.98
    tetrachloromethane 35.86
    n-pentyl acetate 82.97
    transcutol 609.1
    n-heptanol 31.79
    ethylbenzene 24.89
    MIBK 106.86
    2-propoxyethanol 161.91
    tert-butanol 90.31
    MTBE 74.74
    2-butoxyethanol 98.47
    propionic acid 156.21
    o-xylene 33.13
    formic acid 141.19
    diethyl ether 79.21
    m-xylene 35.64
    p-xylene 39.86
    chlorobenzene 127.62
    dimethyl carbonate 117.75
    n-octane 1.31
    formamide 227.52
    cyclopentanone 328.8
    2-pentanone 168.76
    anisole 78.07
    cyclopentyl methyl ether 101.77
    gamma-butyrolactone 386.81
    1-methoxy-2-propanol 198.32
    pyridine 205.68
    3-pentanone 117.74
    furfural 312.01
    n-dodecane 2.18
    diethylene glycol 173.74
    diisopropyl ether 23.97
    tert-amyl alcohol 75.42
    acetylacetone 261.57
    n-hexadecane 2.51
    acetophenone 112.92
    methyl propionate 180.26
    isopentyl acetate 125.23
    trichloroethylene 623.85
    n-nonanol 30.67
    cyclohexanol 84.27
    benzyl alcohol 90.91
    2-ethylhexanol 35.69
    isooctanol 31.02
    dipropyl ether 25.89
    1,2-dichlorobenzene 134.37
    ethyl lactate 81.04
    propylene carbonate 231.92
    n-methylformamide 200.37
    2-pentanol 59.91
    n-pentane 1.42
    1-propoxy-2-propanol 100.51
    1-methoxy-2-propyl acetate 155.01
    2-(2-methoxypropoxy) propanol 113.68
    mesitylene 22.71
    ε-caprolactone 256.79
    p-cymene 20.09
    epichlorohydrin 414.17
    1,1,1-trichloroethane 198.17
    2-aminoethanol 89.84
    morpholine-4-carbaldehyde 313.86
    sulfolane 349.68
    2,2,4-trimethylpentane 2.83
    2-methyltetrahydrofuran 178.4
    n-hexyl acetate 98.21
    isooctane 2.07
    2-(2-butoxyethoxy)ethanol 156.03
    sec-butyl acetate 96.53
    tert-butyl acetate 128.09
    decalin 3.95
    glycerin 110.88
    diglyme 274.49
    acrylic acid 156.07
    isopropyl myristate 38.94
    n-butyric acid 244.21
    acetyl acetate 199.11
    di(2-ethylhexyl) phthalate 54.36
    ethyl propionate 104.49
    nitromethane 508.75
    1,2-diethoxyethane 143.25
    benzonitrile 126.78
    trioctyl phosphate 36.1
    1-bromopropane 99.94
    gamma-valerolactone 399.13
    n-decanol 24.38
    triethyl phosphate 51.13
    4-methyl-2-pentanol 44.32
    propionitrile 115.03
    vinylene carbonate 216.74
    1,1,2-trichlorotrifluoroethane 297.29
    DMS 133.35
    cumene 20.34
    2-octanol 23.34
    2-hexanone 98.82
    octyl acetate 50.99
    limonene 25.27
    1,2-dimethoxyethane 211.74
    ethyl orthosilicate 47.36
    tributyl phosphate 49.22
    diacetone alcohol 140.46
    N,N-dimethylaniline 50.41
    acrylonitrile 175.24
    aniline 92.58
    1,3-propanediol 150.53
    bromobenzene 126.08
    dibromomethane 284.83
    1,1,2,2-tetrachloroethane 441.7
    2-methyl-cyclohexyl acetate 74.94
    tetrabutyl urea 59.37
    diisobutyl methanol 23.39
    2-phenylethanol 87.05
    styrene 34.71
    dioctyl adipate 66.07
    dimethyl sulfate 167.91
    ethyl butyrate 76.43
    methyl lactate 111.1
    butyl lactate 80.59
    diethyl carbonate 68.95
    propanediol butyl ether 97.17
    triethyl orthoformate 61.23
    p-tert-butyltoluene 18.64
    methyl 4-tert-butylbenzoate 87.87
    morpholine 252.07
    tert-butylamine 40.16
    n-dodecanol 19.56
    dimethoxymethane 214.79
    ethylene carbonate 192.31
    cyrene 117.24
    2-ethoxyethyl acetate 154.15
    2-ethylhexyl acetate 92.56
    1,2,4-trichlorobenzene 153.04
    4-methylpyridine 189.34
    dibutyl ether 35.68
    2,6-dimethyl-4-heptanol 23.39
    DEF 201.78
    dimethyl isosorbide 181.99
    tetrachloroethylene 270.05
    eugenol 97.97
    triacetin 126.91
    span 80 89.52
    1,4-butanediol 65.8
    1,1-dichloroethane 273.65
    2-methyl-1-pentanol 76.6
    methyl formate 153.36
    2-methyl-1-butanol 82.46
    n-decane 2.86
    butyronitrile 115.27
    3,7-dimethyl-1-octanol 38.73
    1-chlorooctane 19.93
    1-chlorotetradecane 10.0
    n-nonane 2.13
    undecane 2.41
    tert-butylcyclohexane 3.34
    cyclooctane 1.41
    cyclopentanol 89.07
    tetrahydropyran 142.06
    tert-amyl methyl ether 56.96
    2,5,8-trioxanonane 196.12
    1-hexene 10.18
    2-isopropoxyethanol 124.36
    2,2,2-trifluoroethanol 146.33
    methyl butyrate 139.96

    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