(1,1-Diethylpropyl)benzene

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  • Identifiers

    CAS number
    4170-84-7

    Molecular formula
    C13H20

    SMILES
    CCC(CC)(CC)C1=CC=CC=C1

  • Odor profile

    Herbal 44.26%
    Green 41.28%
    Woody 39.26%
    Spicy 37.87%
    Waxy 31.13%
    Fresh 30.76%
    Oily 30.06%
    Floral 27.4%
    Earthy 27.11%
    Citrus 26.86%

    Scent© AI

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.95 (weak base)

    Molecular weight
    176.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    223°C

    Flash point est.
    92.97 ˚C

  • Synonyms

    • (1,1-DIETHYLPROPYL)BENZENE
    • 4170-84-7
    • Benzene, (1,1-diethylpropyl)-
    • DTXSID00880925
    • 4170-07-4
    • Triaethylphenylmethan
    • DTXCID001022267
    • AKOS006272084
    • NS00095914

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 442.33
    methanol 259.4
    isopropanol 398.2
    water 0.05
    ethyl acetate 1359.21
    n-propanol 544.99
    acetone 1519.87
    n-butanol 555.12
    acetonitrile 975.9
    DMF 1438.15
    toluene 1415.58
    isobutanol 413.1
    1,4-dioxane 2658.42
    methyl acetate 1193.07
    THF 4027.1
    2-butanone 1440.58
    n-pentanol 338.43
    sec-butanol 383.27
    n-hexane 748.26
    ethylene glycol 23.76
    NMP 1653.56
    cyclohexane 1453.69
    DMSO 796.46
    n-butyl acetate 2909.52
    n-octanol 450.02
    chloroform 2929.78
    n-propyl acetate 1040.06
    acetic acid 251.97
    dichloromethane 4012.72
    cyclohexanone 2905.12
    propylene glycol 41.27
    isopropyl acetate 808.5
    DMAc 904.7
    2-ethoxyethanol 310.15
    isopentanol 439.58
    n-heptane 1183.03
    ethyl formate 864.48
    1,2-dichloroethane 3108.69
    n-hexanol 1012.52
    2-methoxyethanol 468.42
    isobutyl acetate 710.02
    tetrachloromethane 1136.23
    n-pentyl acetate 1027.72
    transcutol 1014.06
    n-heptanol 446.91
    ethylbenzene 684.13
    MIBK 733.91
    2-propoxyethanol 853.7
    tert-butanol 557.47
    MTBE 1226.2
    2-butoxyethanol 436.03
    propionic acid 352.38
    o-xylene 710.04
    formic acid 25.12
    diethyl ether 2041.97
    m-xylene 750.25
    p-xylene 853.84
    chlorobenzene 1587.2
    dimethyl carbonate 419.0
    n-octane 369.2
    formamide 87.62
    cyclopentanone 3038.27
    2-pentanone 1424.83
    anisole 920.7
    cyclopentyl methyl ether 2073.65
    gamma-butyrolactone 2672.38
    1-methoxy-2-propanol 386.03
    pyridine 2269.31
    3-pentanone 1284.04
    furfural 1238.25
    n-dodecane 186.54
    diethylene glycol 216.32
    diisopropyl ether 647.75
    tert-amyl alcohol 434.58
    acetylacetone 1057.84
    n-hexadecane 225.85
    acetophenone 713.3
    methyl propionate 1007.24
    isopentyl acetate 1768.36
    trichloroethylene 3520.61
    n-nonanol 402.59
    cyclohexanol 814.31
    benzyl alcohol 357.18
    2-ethylhexanol 915.4
    isooctanol 363.66
    dipropyl ether 2561.67
    1,2-dichlorobenzene 1347.52
    ethyl lactate 199.15
    propylene carbonate 1349.45
    n-methylformamide 514.83
    2-pentanol 390.51
    n-pentane 543.61
    1-propoxy-2-propanol 791.37
    1-methoxy-2-propyl acetate 1098.57
    2-(2-methoxypropoxy) propanol 350.91
    mesitylene 569.27
    ε-caprolactone 1891.32
    p-cymene 724.99
    epichlorohydrin 2694.91
    1,1,1-trichloroethane 2728.45
    2-aminoethanol 70.81
    morpholine-4-carbaldehyde 1288.74
    sulfolane 2204.83
    2,2,4-trimethylpentane 195.18
    2-methyltetrahydrofuran 2914.42
    n-hexyl acetate 1175.01
    isooctane 169.93
    2-(2-butoxyethoxy)ethanol 459.39
    sec-butyl acetate 610.87
    tert-butyl acetate 888.64
    decalin 438.84
    glycerin 48.04
    diglyme 1188.74
    acrylic acid 225.37
    isopropyl myristate 553.35
    n-butyric acid 692.82
    acetyl acetate 673.71
    di(2-ethylhexyl) phthalate 304.11
    ethyl propionate 925.77
    nitromethane 704.15
    1,2-diethoxyethane 1694.47
    benzonitrile 908.57
    trioctyl phosphate 301.18
    1-bromopropane 2552.83
    gamma-valerolactone 2294.66
    n-decanol 319.25
    triethyl phosphate 506.9
    4-methyl-2-pentanol 236.88
    propionitrile 1182.7
    vinylene carbonate 1120.85
    1,1,2-trichlorotrifluoroethane 604.14
    DMS 692.27
    cumene 453.25
    2-octanol 349.21
    2-hexanone 1029.23
    octyl acetate 606.9
    limonene 1201.06
    1,2-dimethoxyethane 1418.99
    ethyl orthosilicate 517.9
    tributyl phosphate 375.55
    diacetone alcohol 509.37
    N,N-dimethylaniline 597.71
    acrylonitrile 1024.88
    aniline 734.82
    1,3-propanediol 159.86
    bromobenzene 2080.86
    dibromomethane 3143.44
    1,1,2,2-tetrachloroethane 2470.03
    2-methyl-cyclohexyl acetate 886.14
    tetrabutyl urea 554.02
    diisobutyl methanol 502.59
    2-phenylethanol 576.28
    styrene 895.22
    dioctyl adipate 587.51
    dimethyl sulfate 505.87
    ethyl butyrate 1763.67
    methyl lactate 182.16
    butyl lactate 410.16
    diethyl carbonate 914.86
    propanediol butyl ether 235.73
    triethyl orthoformate 985.11
    p-tert-butyltoluene 662.54
    methyl 4-tert-butylbenzoate 583.95
    morpholine 2378.14
    tert-butylamine 512.33
    n-dodecanol 269.1
    dimethoxymethane 1316.6
    ethylene carbonate 1099.95
    cyrene 352.67
    2-ethoxyethyl acetate 935.79
    2-ethylhexyl acetate 1724.97
    1,2,4-trichlorobenzene 1213.12
    4-methylpyridine 2066.44
    dibutyl ether 1486.69
    2,6-dimethyl-4-heptanol 502.59
    DEF 1361.71
    dimethyl isosorbide 1032.27
    tetrachloroethylene 1808.26
    eugenol 392.9
    triacetin 597.95
    span 80 376.99
    1,4-butanediol 63.18
    1,1-dichloroethane 2512.61
    2-methyl-1-pentanol 313.76
    methyl formate 505.07
    2-methyl-1-butanol 414.32
    n-decane 341.03
    butyronitrile 1369.68
    3,7-dimethyl-1-octanol 434.52
    1-chlorooctane 854.57
    1-chlorotetradecane 342.78
    n-nonane 395.0
    undecane 244.44
    tert-butylcyclohexane 357.2
    cyclooctane 573.64
    cyclopentanol 844.14
    tetrahydropyran 3721.75
    tert-amyl methyl ether 853.75
    2,5,8-trioxanonane 673.84
    1-hexene 1292.31
    2-isopropoxyethanol 273.45
    2,2,2-trifluoroethanol 84.42
    methyl butyrate 1223.19

    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
Clausena dunniana (China) 2 Clausena dunniana Levl., fam. Rutaceae 0.12%