Benzene, [2-(diethoxymethyl)-1-octen-1-yl]-

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  • Identifiers

    CAS number
    67845-59-4

    Molecular formula
    C19H30O2

    SMILES
    CCCCCC/C(=C\C1=CC=CC=C1)/C(OCC)OCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 75.73%
    Green 72.64%
    Fruity 72.45%
    Jasmin 47.34%
    Herbal 44.8%
    Sweet 43.98%
    Fresh 41.89%
    Balsamic 34.52%
    Spicy 33.44%
    Oily 32.59%

     

    Flavor
    Green 54.33%
    Floral 44.21%
    Fruity 38.83%
    Waxy 35.46%
    Herbal 28.26%
    Oily 27.59%
    Tropical 27.05%
    Rose 25.49%
    Jasmin 22.69%
    Earthy 22.66%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    7.25 (neutral)

    Molecular weight
    290.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Flash point

    • 145.75 ˚C est.

  • Synonyms

    • alpha-Hexylcinnamaldehyde, diethyl acetal
    • EINECS 267-331-2
    • alpha-Hexylcinnamic aldehyde, diethylacetal
    • Benzene, (2-(diethoxymethyl)-1-octenyl)-
    • Benzene, (2-(diethoxymethyl)-1-octen-1-yl)-
    • 67845-59-4
    • Benzene, [2-(diethoxymethyl)-1-octen-1-yl]-
    • RefChem:323112
    • 1,1-Diethoxy-2-hexyl-3-phenyl-2-propene
    • (2-(Diethoxymethyl)-1-octenyl)benzene
    • [2-(diethoxymethyl)oct-1-en-1-yl]benzene
    • SCHEMBL9421206
    • DTXSID6070693
    • QOUAYQKASAQPJF-FBMGVBCBSA-N
    • 67845-59-4

  • Applications

    Benzene, [2-(diethoxymethyl)-1-octen-1-yl]- (CAS 67845-59-4) is primarily viewed as a precursor and intermediate in synthetic fragrance chemistry, used to build complex aroma compounds for the perfumery industry; it is also employed as a precursor or additive in cosmetic and personal care formulations; it serves as a feedstock for aroma-bearing ingredients in household cleaning and care products; in industrial manufacturing it can function as a specialty monomer or additive for polymers/plastics and as a component in coatings and inks; it may be used as a precursor in resin and plastic systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2029.2
    methanol 1302.34
    isopropanol 1912.03
    water 0.17
    ethyl acetate 7959.01
    n-propanol 2361.97
    acetone 7049.23
    n-butanol 2821.91
    acetonitrile 3894.63
    DMF 3985.51
    toluene 4001.68
    isobutanol 2418.68
    1,4-dioxane 5870.36
    methyl acetate 4276.88
    THF 5580.97
    2-butanone 5221.68
    n-pentanol 2060.29
    sec-butanol 2537.8
    n-hexane 1974.78
    ethylene glycol 112.1
    NMP 3932.43
    cyclohexane 4566.3
    DMSO 3723.77
    n-butyl acetate 5591.59
    n-octanol 1365.59
    chloroform 14220.69
    n-propyl acetate 4890.22
    acetic acid 2317.38
    dichloromethane 16718.58
    cyclohexanone 8565.43
    propylene glycol 247.46
    isopropyl acetate 5175.38
    DMAc 4029.11
    2-ethoxyethanol 1939.11
    isopentanol 2736.04
    n-heptane 1115.34
    ethyl formate 2484.01
    1,2-dichloroethane 12017.71
    n-hexanol 2358.4
    2-methoxyethanol 2071.72
    isobutyl acetate 2809.87
    tetrachloromethane 2696.78
    n-pentyl acetate 3627.96
    transcutol 6579.32
    n-heptanol 1152.29
    ethylbenzene 2222.31
    MIBK 3157.18
    2-propoxyethanol 2399.07
    tert-butanol 2615.97
    MTBE 5333.01
    2-butoxyethanol 1699.04
    propionic acid 1799.51
    o-xylene 2215.88
    formic acid 234.13
    diethyl ether 8858.83
    m-xylene 2219.27
    p-xylene 2697.52
    chlorobenzene 4803.65
    dimethyl carbonate 1611.74
    n-octane 447.27
    formamide 504.27
    cyclopentanone 6063.57
    2-pentanone 5994.62
    anisole 2859.86
    cyclopentyl methyl ether 5349.15
    gamma-butyrolactone 5118.59
    1-methoxy-2-propanol 1957.91
    pyridine 6072.82
    3-pentanone 5225.03
    furfural 3535.72
    n-dodecane 236.97
    diethylene glycol 863.13
    diisopropyl ether 2658.24
    tert-amyl alcohol 2691.06
    acetylacetone 5244.99
    n-hexadecane 288.24
    acetophenone 2649.42
    methyl propionate 4305.78
    isopentyl acetate 4326.45
    trichloroethylene 16527.16
    n-nonanol 1218.67
    cyclohexanol 4189.62
    benzyl alcohol 1618.56
    2-ethylhexanol 1941.43
    isooctanol 1075.05
    dipropyl ether 4069.63
    1,2-dichlorobenzene 4129.82
    ethyl lactate 1034.88
    propylene carbonate 3338.07
    n-methylformamide 1382.58
    2-pentanol 2739.03
    n-pentane 1525.29
    1-propoxy-2-propanol 2239.74
    1-methoxy-2-propyl acetate 2959.44
    2-(2-methoxypropoxy) propanol 1245.66
    mesitylene 1521.08
    ε-caprolactone 6027.61
    p-cymene 1192.11
    epichlorohydrin 7608.96
    1,1,1-trichloroethane 9824.6
    2-aminoethanol 394.08
    morpholine-4-carbaldehyde 3419.62
    sulfolane 4987.78
    2,2,4-trimethylpentane 589.18
    2-methyltetrahydrofuran 6160.8
    n-hexyl acetate 4137.76
    isooctane 412.38
    2-(2-butoxyethoxy)ethanol 1812.23
    sec-butyl acetate 3330.4
    tert-butyl acetate 4082.88
    decalin 1122.03
    glycerin 305.52
    diglyme 4224.65
    acrylic acid 1224.68
    isopropyl myristate 1432.52
    n-butyric acid 4245.29
    acetyl acetate 4318.68
    di(2-ethylhexyl) phthalate 829.96
    ethyl propionate 4236.66
    nitromethane 4197.66
    1,2-diethoxyethane 5050.23
    benzonitrile 2747.06
    trioctyl phosphate 712.18
    1-bromopropane 8403.13
    gamma-valerolactone 5745.15
    n-decanol 791.61
    triethyl phosphate 1221.88
    4-methyl-2-pentanol 1343.57
    propionitrile 3418.95
    vinylene carbonate 2825.79
    1,1,2-trichlorotrifluoroethane 3511.27
    DMS 2421.94
    cumene 1254.24
    2-octanol 1043.73
    2-hexanone 4025.96
    octyl acetate 1691.24
    limonene 2153.35
    1,2-dimethoxyethane 4447.38
    ethyl orthosilicate 1287.79
    tributyl phosphate 1010.22
    diacetone alcohol 2297.97
    N,N-dimethylaniline 1807.56
    acrylonitrile 2766.8
    aniline 2831.39
    1,3-propanediol 911.27
    bromobenzene 6381.55
    dibromomethane 11449.69
    1,1,2,2-tetrachloroethane 12894.97
    2-methyl-cyclohexyl acetate 2133.28
    tetrabutyl urea 1327.82
    diisobutyl methanol 1060.08
    2-phenylethanol 1584.35
    styrene 2981.81
    dioctyl adipate 1754.67
    dimethyl sulfate 1752.0
    ethyl butyrate 3862.47
    methyl lactate 919.25
    butyl lactate 1712.58
    diethyl carbonate 2184.97
    propanediol butyl ether 1123.2
    triethyl orthoformate 2141.09
    p-tert-butyltoluene 1013.9
    methyl 4-tert-butylbenzoate 1803.7
    morpholine 6389.67
    tert-butylamine 2044.6
    n-dodecanol 598.21
    dimethoxymethane 3668.06
    ethylene carbonate 2940.35
    cyrene 1089.5
    2-ethoxyethyl acetate 3598.36
    2-ethylhexyl acetate 3499.57
    1,2,4-trichlorobenzene 4145.84
    4-methylpyridine 6277.52
    dibutyl ether 3694.11
    2,6-dimethyl-4-heptanol 1060.08
    DEF 6175.82
    dimethyl isosorbide 2037.11
    tetrachloroethylene 8419.75
    eugenol 1406.74
    triacetin 2668.1
    span 80 1314.73
    1,4-butanediol 454.8
    1,1-dichloroethane 10593.56
    2-methyl-1-pentanol 2113.99
    methyl formate 1237.3
    2-methyl-1-butanol 2929.98
    n-decane 498.88
    butyronitrile 4623.67
    3,7-dimethyl-1-octanol 1404.65
    1-chlorooctane 1909.37
    1-chlorotetradecane 607.01
    n-nonane 540.09
    undecane 317.73
    tert-butylcyclohexane 829.27
    cyclooctane 1169.32
    cyclopentanol 2486.27
    tetrahydropyran 9775.34
    tert-amyl methyl ether 3634.55
    2,5,8-trioxanonane 2164.47
    1-hexene 4226.87
    2-isopropoxyethanol 1747.81
    2,2,2-trifluoroethanol 686.61
    methyl butyrate 5476.35

    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