3-Phenylpropanamide

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  • Identifiers

    CAS number
    102-93-2

    Molecular formula
    C9H11NO

    SMILES
    C1=CC=C(C=C1)CCC(=O)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 43.16%
    Floral 34.79%
    Spicy 31.89%
    Balsamic 28.58%
    Honey 27.66%
    Fruity 24.98%
    Citrus 24.93%
    Savory 24.48%
    Meaty 23.67%
    Grape 23.57%

    Scent© AI

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.28 (neutral)

    Molecular weight
    149.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point est.
    149.24 ˚C

  • Synonyms

    • 3-Phenylpropanamide
    • 102-93-2
    • 3-Phenylpropionamide
    • 3-Phenyl-propionamide
    • Benzenepropanamide
    • HYDROCINNAMAMIDE
    • beta-Phenylpropionamide
    • Phenylpropanamide
    • .beta.-Phenylpropionamide
    • Amide hydrocinnamique
    • NSC 229316
    • BRN 1937271
    • T611KTZ61K
    • AI3-38846
    • MFCD00025535
    • NSC-229316
    • UNII-T611KTZ61K
    • PHENYLPROPIONAMIDE, BETA-
    • DTXSID80144517
    • 4-09-00-01763 (Beilstein Handbook Reference)
    • Amide hydrocinnamique [French]
    • ss--Phenylpropionamide
    • 3-(phenyl)propionamide
    • Benzenepropanamide (9CI)
    • SCHEMBL2593
    • CHEMBL3244842
    • DTXCID0067008
    • AAA10293
    • NSC229316
    • AKOS008937703
    • s11404
    • AS-15539
    • SY053287
    • DB-005626
    • DB-040396
    • CS-0037177
    • P1845
    • EN300-45094
    • Z33546514
    • 817-286-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 89.75
    methanol 268.29
    isopropanol 29.79
    water 15.68
    ethyl acetate 27.08
    n-propanol 48.26
    acetone 74.93
    n-butanol 31.8
    acetonitrile 29.81
    DMF 307.41
    toluene 4.43
    isobutanol 24.7
    1,4-dioxane 45.17
    methyl acetate 36.09
    THF 58.04
    2-butanone 41.24
    n-pentanol 31.83
    sec-butanol 21.03
    n-hexane 0.63
    ethylene glycol 120.0
    NMP 180.68
    cyclohexane 0.31
    DMSO 300.61
    n-butyl acetate 25.62
    n-octanol 10.49
    chloroform 17.54
    n-propyl acetate 24.24
    acetic acid 132.07
    dichloromethane 14.58
    cyclohexanone 53.04
    propylene glycol 103.67
    isopropyl acetate 19.49
    DMAc 288.95
    2-ethoxyethanol 88.32
    isopentanol 29.32
    n-heptane 0.72
    ethyl formate 32.26
    1,2-dichloroethane 11.29
    n-hexanol 31.92
    2-methoxyethanol 159.98
    isobutyl acetate 18.18
    tetrachloromethane 4.04
    n-pentyl acetate 14.4
    transcutol 259.11
    n-heptanol 15.33
    ethylbenzene 4.33
    MIBK 23.1
    2-propoxyethanol 81.58
    tert-butanol 35.31
    MTBE 14.45
    2-butoxyethanol 46.7
    propionic acid 88.21
    o-xylene 6.55
    formic acid 169.31
    diethyl ether 7.87
    m-xylene 6.22
    p-xylene 6.67
    chlorobenzene 9.36
    dimethyl carbonate 32.19
    n-octane 0.34
    formamide 192.02
    cyclopentanone 105.65
    2-pentanone 27.77
    anisole 25.0
    cyclopentyl methyl ether 21.34
    gamma-butyrolactone 125.42
    1-methoxy-2-propanol 91.99
    pyridine 35.42
    3-pentanone 22.04
    furfural 125.68
    n-dodecane 0.33
    diethylene glycol 107.19
    diisopropyl ether 3.73
    tert-amyl alcohol 28.26
    acetylacetone 53.62
    n-hexadecane 0.38
    acetophenone 32.01
    methyl propionate 39.9
    isopentyl acetate 24.54
    trichloroethylene 34.75
    n-nonanol 9.61
    cyclohexanol 14.02
    benzyl alcohol 31.95
    2-ethylhexanol 15.95
    isooctanol 11.73
    dipropyl ether 11.19
    1,2-dichlorobenzene 12.82
    ethyl lactate 30.4
    propylene carbonate 65.8
    n-methylformamide 180.3
    2-pentanol 13.47
    n-pentane 0.3
    1-propoxy-2-propanol 49.8
    1-methoxy-2-propyl acetate 42.8
    2-(2-methoxypropoxy) propanol 51.36
    mesitylene 4.06
    ε-caprolactone 50.08
    p-cymene 5.61
    epichlorohydrin 74.36
    1,1,1-trichloroethane 10.91
    2-aminoethanol 131.35
    morpholine-4-carbaldehyde 142.72
    sulfolane 178.05
    2,2,4-trimethylpentane 0.59
    2-methyltetrahydrofuran 32.55
    n-hexyl acetate 19.88
    isooctane 0.47
    2-(2-butoxyethoxy)ethanol 70.39
    sec-butyl acetate 15.63
    tert-butyl acetate 24.68
    decalin 0.8
    glycerin 163.21
    diglyme 121.26
    acrylic acid 100.04
    isopropyl myristate 7.95
    n-butyric acid 74.62
    acetyl acetate 27.43
    di(2-ethylhexyl) phthalate 16.82
    ethyl propionate 22.0
    nitromethane 197.57
    1,2-diethoxyethane 29.97
    benzonitrile 25.97
    trioctyl phosphate 10.01
    1-bromopropane 3.47
    gamma-valerolactone 135.41
    n-decanol 7.12
    triethyl phosphate 16.88
    4-methyl-2-pentanol 12.17
    propionitrile 25.78
    vinylene carbonate 58.91
    1,1,2-trichlorotrifluoroethane 106.59
    DMS 28.46
    cumene 5.03
    2-octanol 7.1
    2-hexanone 25.41
    octyl acetate 11.36
    limonene 6.73
    1,2-dimethoxyethane 90.06
    ethyl orthosilicate 15.6
    tributyl phosphate 13.07
    diacetone alcohol 54.48
    N,N-dimethylaniline 20.37
    acrylonitrile 47.71
    aniline 20.14
    1,3-propanediol 95.08
    bromobenzene 6.52
    dibromomethane 7.02
    1,1,2,2-tetrachloroethane 27.98
    2-methyl-cyclohexyl acetate 22.87
    tetrabutyl urea 19.56
    diisobutyl methanol 8.64
    2-phenylethanol 29.46
    styrene 5.01
    dioctyl adipate 17.06
    dimethyl sulfate 76.11
    ethyl butyrate 21.89
    methyl lactate 60.72
    butyl lactate 25.76
    diethyl carbonate 18.77
    propanediol butyl ether 53.92
    triethyl orthoformate 19.01
    p-tert-butyltoluene 5.2
    methyl 4-tert-butylbenzoate 33.66
    morpholine 58.2
    tert-butylamine 13.17
    n-dodecanol 5.23
    dimethoxymethane 65.42
    ethylene carbonate 44.77
    cyrene 54.82
    2-ethoxyethyl acetate 28.15
    2-ethylhexyl acetate 18.53
    1,2,4-trichlorobenzene 19.06
    4-methylpyridine 32.63
    dibutyl ether 7.21
    2,6-dimethyl-4-heptanol 8.64
    DEF 53.37
    dimethyl isosorbide 72.24
    tetrachloroethylene 22.64
    eugenol 38.55
    triacetin 36.33
    span 80 37.37
    1,4-butanediol 49.84
    1,1-dichloroethane 8.75
    2-methyl-1-pentanol 27.98
    methyl formate 94.58
    2-methyl-1-butanol 25.88
    n-decane 0.54
    butyronitrile 22.15
    3,7-dimethyl-1-octanol 11.63
    1-chlorooctane 2.82
    1-chlorotetradecane 1.26
    n-nonane 0.45
    undecane 0.4
    tert-butylcyclohexane 1.01
    cyclooctane 0.19
    cyclopentanol 24.93
    tetrahydropyran 16.26
    tert-amyl methyl ether 13.94
    2,5,8-trioxanonane 86.81
    1-hexene 3.57
    2-isopropoxyethanol 52.43
    2,2,2-trifluoroethanol 61.1
    methyl butyrate 31.92

    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
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 3.4%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 1.7%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.05%