[2-(Dimethoxymethyl)-1-heptenyl]benzene

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  • Identifiers

    CAS number
    91-87-2

    Molecular formula
    C16H24O2

    SMILES
    CCCCCC(=CC1=CC=CC=C1)C(OC)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 86.49%
    Floral 79.45%
    Fresh 43.93%
    Fruity 43.44%
    Herbal 41.5%
    Jasmin 39.59%
    Leafy 38.86%
    Sweet 36.96%
    Lily 35.42%
    Muguet 33.29%

     

    Flavor
    Green 55.43%
    Floral 46.42%
    Fruity 35.93%
    Waxy 31.75%
    Herbal 31.67%
    Oily 25.71%
    Jasmin 24.3%
    Rose 23.96%
    Tropical 23.53%
    Leaf 22.77%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    7.5 (neutral)

    Molecular weight
    248.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    297°C

    Flash point

    • 130.98 ˚C est.

  • Synonyms

    • 2-(dimethoxymethyl)hept-1-enylbenzene
    • 91-87-2
    • [2-(Dimethoxymethyl)-1-heptenyl]benzene
    • a-Amylcinnamaldehyde dimethyl acetal
    • alpha-amyl cinnamaldehyde dimethyl acetal
    • SCHEMBL874602
    • DTXSID1052612
    • CHEBI:171701
    • QCHZKUPVENJLAW-UHFFFAOYSA-N
    • AAA09187
    • ?-Amylcinnamaldehyde dimethyl acetal
    • NS00011961
    • alpha-Amylcinnamaldehyde Dimethyl Acetal; a-Amylcinnamaldehyde dimethyl acetal

  • Applications

    [2-(Dimethoxymethyl)-1-heptenyl]benzene (CAS 91-87-2) is primarily used as a fragrance ingredient and aroma precursor in perfumery, supporting the development of scent profiles for perfumes and personal care products; it is considered a precursor in the synthesis of more complex aroma compounds; it also appears in household cleaning and cosmetic products as a fragrance component with a light odor note; in industrial manufacturing it may serve as a precursor for other aroma molecules and is occasionally added to coatings and inks to impart a light fragrance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3121.33
    methanol 2680.64
    isopropanol 2078.4
    water 0.32
    ethyl acetate 7576.94
    n-propanol 2748.51
    acetone 5344.65
    n-butanol 3153.11
    acetonitrile 4644.03
    DMF 3166.87
    toluene 3600.57
    isobutanol 2245.81
    1,4-dioxane 5457.75
    methyl acetate 3888.9
    THF 4299.74
    2-butanone 3855.95
    n-pentanol 1896.72
    sec-butanol 2285.43
    n-hexane 740.69
    ethylene glycol 225.88
    NMP 2263.13
    cyclohexane 1914.78
    DMSO 2892.71
    n-butyl acetate 4108.19
    n-octanol 622.91
    chloroform 13028.11
    n-propyl acetate 3437.92
    acetic acid 2722.58
    dichloromethane 16262.71
    cyclohexanone 5447.21
    propylene glycol 372.14
    isopropyl acetate 3934.53
    DMAc 2462.03
    2-ethoxyethanol 2288.52
    isopentanol 2783.19
    n-heptane 430.03
    ethyl formate 2665.63
    1,2-dichloroethane 11196.3
    n-hexanol 2020.11
    2-methoxyethanol 3154.48
    isobutyl acetate 1841.09
    tetrachloromethane 2033.27
    n-pentyl acetate 1857.62
    transcutol 6719.02
    n-heptanol 737.09
    ethylbenzene 1404.16
    MIBK 2251.3
    2-propoxyethanol 2446.99
    tert-butanol 2636.52
    MTBE 4167.19
    2-butoxyethanol 1382.8
    propionic acid 1806.48
    o-xylene 1512.75
    formic acid 489.07
    diethyl ether 7807.5
    m-xylene 1741.66
    p-xylene 1472.36
    chlorobenzene 3876.4
    dimethyl carbonate 1360.44
    n-octane 138.52
    formamide 1024.93
    cyclopentanone 3957.77
    2-pentanone 4751.32
    anisole 2329.63
    cyclopentyl methyl ether 3691.25
    gamma-butyrolactone 3726.11
    1-methoxy-2-propanol 2213.19
    pyridine 5406.62
    3-pentanone 3453.13
    furfural 3188.67
    n-dodecane 73.12
    diethylene glycol 1080.25
    diisopropyl ether 1687.56
    tert-amyl alcohol 2368.77
    acetylacetone 3815.65
    n-hexadecane 88.58
    acetophenone 1962.83
    methyl propionate 3787.26
    isopentyl acetate 3041.35
    trichloroethylene 15975.3
    n-nonanol 568.69
    cyclohexanol 3042.17
    benzyl alcohol 1547.04
    2-ethylhexanol 1430.63
    isooctanol 680.2
    dipropyl ether 2521.2
    1,2-dichlorobenzene 3141.28
    ethyl lactate 765.27
    propylene carbonate 2375.53
    n-methylformamide 1766.93
    2-pentanol 2449.18
    n-pentane 845.88
    1-propoxy-2-propanol 1962.49
    1-methoxy-2-propyl acetate 2342.58
    2-(2-methoxypropoxy) propanol 852.57
    mesitylene 969.03
    ε-caprolactone 3960.54
    p-cymene 711.2
    epichlorohydrin 6979.29
    1,1,1-trichloroethane 8091.41
    2-aminoethanol 699.18
    morpholine-4-carbaldehyde 2715.97
    sulfolane 3148.31
    2,2,4-trimethylpentane 305.07
    2-methyltetrahydrofuran 4532.67
    n-hexyl acetate 1963.88
    isooctane 236.35
    2-(2-butoxyethoxy)ethanol 1337.6
    sec-butyl acetate 2245.96
    tert-butyl acetate 3013.02
    decalin 474.33
    glycerin 451.11
    diglyme 3296.24
    acrylic acid 1315.58
    isopropyl myristate 618.09
    n-butyric acid 4210.85
    acetyl acetate 3694.52
    di(2-ethylhexyl) phthalate 431.93
    ethyl propionate 3008.49
    nitromethane 4784.93
    1,2-diethoxyethane 3850.96
    benzonitrile 2256.46
    trioctyl phosphate 342.6
    1-bromopropane 6799.6
    gamma-valerolactone 4282.33
    n-decanol 373.78
    triethyl phosphate 699.08
    4-methyl-2-pentanol 1128.17
    propionitrile 3428.53
    vinylene carbonate 2294.04
    1,1,2-trichlorotrifluoroethane 3515.53
    DMS 1420.74
    cumene 748.41
    2-octanol 510.84
    2-hexanone 2485.97
    octyl acetate 747.05
    limonene 1153.97
    1,2-dimethoxyethane 3934.21
    ethyl orthosilicate 803.65
    tributyl phosphate 510.71
    diacetone alcohol 1961.2
    N,N-dimethylaniline 1235.33
    acrylonitrile 3215.38
    aniline 2769.37
    1,3-propanediol 1327.92
    bromobenzene 4957.59
    dibromomethane 10352.25
    1,1,2,2-tetrachloroethane 11567.8
    2-methyl-cyclohexyl acetate 1201.72
    tetrabutyl urea 620.97
    diisobutyl methanol 693.04
    2-phenylethanol 1446.4
    styrene 2114.52
    dioctyl adipate 794.8
    dimethyl sulfate 1280.99
    ethyl butyrate 2691.1
    methyl lactate 814.59
    butyl lactate 903.11
    diethyl carbonate 1468.94
    propanediol butyl ether 794.23
    triethyl orthoformate 1435.22
    p-tert-butyltoluene 620.96
    methyl 4-tert-butylbenzoate 991.41
    morpholine 5953.91
    tert-butylamine 1941.2
    n-dodecanol 276.06
    dimethoxymethane 3521.45
    ethylene carbonate 2252.78
    cyrene 748.88
    2-ethoxyethyl acetate 2426.2
    2-ethylhexyl acetate 2348.78
    1,2,4-trichlorobenzene 3285.83
    4-methylpyridine 5283.04
    dibutyl ether 1650.48
    2,6-dimethyl-4-heptanol 693.04
    DEF 4821.58
    dimethyl isosorbide 1441.19
    tetrachloroethylene 7318.74
    eugenol 916.4
    triacetin 1426.6
    span 80 810.72
    1,4-butanediol 543.64
    1,1-dichloroethane 9466.01
    2-methyl-1-pentanol 1927.36
    methyl formate 1484.91
    2-methyl-1-butanol 2722.15
    n-decane 154.26
    butyronitrile 4525.66
    3,7-dimethyl-1-octanol 771.1
    1-chlorooctane 807.96
    1-chlorotetradecane 234.57
    n-nonane 164.92
    undecane 97.88
    tert-butylcyclohexane 371.91
    cyclooctane 486.15
    cyclopentanol 1680.64
    tetrahydropyran 7249.05
    tert-amyl methyl ether 2645.2
    2,5,8-trioxanonane 1584.71
    1-hexene 2239.57
    2-isopropoxyethanol 1655.74
    2,2,2-trifluoroethanol 722.27
    methyl butyrate 3907.66

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.063 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.72 %
Category 2
Products applied to the axillae
 0.019 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.72 %
Category 3
Products applied to the face/body using fingertips
 0.38 % Category 8
Products with significant anogenital exposure
 0.037 %
Category 4
Products related to fine fragrance
 0.35 % Category 9
Products with body and hand exposure, primarily rinse off
 0.69 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.089 % Category 10A
Household care products with mostly hand contact
 2.5 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.089 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 2.5 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.089 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 1.4 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.089 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 1.4 %
Category 6
Products with oral and lip exposure
 0.21 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction