CID 105645

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  • Identifiers

    CAS number
    67801-21-2

    Molecular formula
    C12H16O2

    SMILES
    CCCCCC(=CC1=CC=CO1)C=O

  • Odor profile

    Fragrance
    Green 68.57%
    Fruity 52.35%
    Herbal 46.28%
    Floral 45.74%
    Fatty 42.34%
    Oily 39.39%
    Jasmin 38.94%
    Spicy 38.74%
    Metallic 37.78%
    Aldehydic 35.68%

     

    Flavor
    Herbal 63.51%
    Green 42.59%
    Oily 34.18%
    Spicy 33.63%
    Woody 31.99%
    Fresh 29.63%
    Fatty 28.99%
    Mushroom 28.81%
    Waxy 28.72%
    Spice 27.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.77 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point

    • 117.75 ˚C est.

  • Synonyms

    • Heptanal, 2-(2-furanylmethylene)-
    • 67801-21-2
    • DTXSID9070614
    • SCHEMBL10617677

  • Applications

    CID 105645 (CAS 67801-21-2) is an industrial chemical used primarily as an intermediate and solvent in a range of production processes. In polymers and plastics, it often serves as a processing aid and solvent for formulations and the polymerization process. In coatings and inks, it functions as a solvent and a reactive intermediate to optimize formulations. In adhesive systems, it is used as a processing solvent or coupling agent. In cleaning formulations, it acts as a solvent or cleaning component. It may be considered for electronics-related applications and for cosmetics/personal care formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2162.09
    methanol 2871.21
    isopropanol 1063.31
    water 0.09
    ethyl acetate 2130.48
    n-propanol 1421.63
    acetone 2947.99
    n-butanol 1165.76
    acetonitrile 1943.07
    DMF 3105.93
    toluene 889.69
    isobutanol 879.32
    1,4-dioxane 1488.3
    methyl acetate 1757.84
    THF 2225.3
    2-butanone 2351.37
    n-pentanol 648.44
    sec-butanol 929.39
    n-hexane 34.47
    ethylene glycol 289.61
    NMP 1591.88
    cyclohexane 80.66
    DMSO 3813.6
    n-butyl acetate 946.59
    n-octanol 165.0
    chloroform 3456.04
    n-propyl acetate 906.89
    acetic acid 994.31
    dichloromethane 4419.59
    cyclohexanone 1992.93
    propylene glycol 496.31
    isopropyl acetate 929.71
    DMAc 2108.18
    2-ethoxyethanol 900.31
    isopentanol 855.86
    n-heptane 17.9
    ethyl formate 839.46
    1,2-dichloroethane 3125.93
    n-hexanol 577.49
    2-methoxyethanol 1914.02
    isobutyl acetate 517.89
    tetrachloromethane 233.67
    n-pentyl acetate 379.64
    transcutol 3801.08
    n-heptanol 164.11
    ethylbenzene 330.72
    MIBK 727.16
    2-propoxyethanol 1010.91
    tert-butanol 901.97
    MTBE 1058.05
    2-butoxyethanol 411.71
    propionic acid 896.93
    o-xylene 327.59
    formic acid 300.02
    diethyl ether 1512.98
    m-xylene 405.95
    p-xylene 361.85
    chlorobenzene 1084.88
    dimethyl carbonate 528.46
    n-octane 8.3
    formamide 685.9
    cyclopentanone 2288.88
    2-pentanone 1633.79
    anisole 782.29
    cyclopentyl methyl ether 1069.24
    gamma-butyrolactone 2043.7
    1-methoxy-2-propanol 1285.18
    pyridine 2426.89
    3-pentanone 1147.94
    furfural 1518.06
    n-dodecane 9.87
    diethylene glycol 729.51
    diisopropyl ether 251.66
    tert-amyl alcohol 767.72
    acetylacetone 1519.81
    n-hexadecane 12.07
    acetophenone 692.05
    methyl propionate 1652.39
    isopentyl acetate 785.42
    trichloroethylene 5173.81
    n-nonanol 143.74
    cyclohexanol 785.22
    benzyl alcohol 638.19
    2-ethylhexanol 293.86
    isooctanol 142.3
    dipropyl ether 348.23
    1,2-dichlorobenzene 796.74
    ethyl lactate 306.2
    propylene carbonate 969.49
    n-methylformamide 1314.73
    2-pentanol 622.27
    n-pentane 30.88
    1-propoxy-2-propanol 655.21
    1-methoxy-2-propyl acetate 814.61
    2-(2-methoxypropoxy) propanol 487.7
    mesitylene 192.9
    ε-caprolactone 1312.31
    p-cymene 134.07
    epichlorohydrin 2807.61
    1,1,1-trichloroethane 1777.8
    2-aminoethanol 703.19
    morpholine-4-carbaldehyde 1309.25
    sulfolane 2107.73
    2,2,4-trimethylpentane 28.88
    2-methyltetrahydrofuran 1698.79
    n-hexyl acetate 537.73
    isooctane 23.33
    2-(2-butoxyethoxy)ethanol 697.15
    sec-butyl acetate 546.95
    tert-butyl acetate 785.26
    decalin 50.85
    glycerin 477.52
    diglyme 1367.97
    acrylic acid 741.48
    isopropyl myristate 179.45
    n-butyric acid 1306.84
    acetyl acetate 814.26
    di(2-ethylhexyl) phthalate 179.7
    ethyl propionate 758.49
    nitromethane 2237.47
    1,2-diethoxyethane 974.9
    benzonitrile 837.02
    trioctyl phosphate 112.42
    1-bromopropane 1421.17
    gamma-valerolactone 2022.91
    n-decanol 104.52
    triethyl phosphate 194.07
    4-methyl-2-pentanol 276.1
    propionitrile 1275.38
    vinylene carbonate 909.55
    1,1,2-trichlorotrifluoroethane 1538.23
    DMS 593.46
    cumene 176.97
    2-octanol 111.64
    2-hexanone 872.6
    octyl acetate 217.62
    limonene 208.69
    1,2-dimethoxyethane 1358.25
    ethyl orthosilicate 184.77
    tributyl phosphate 169.59
    diacetone alcohol 791.91
    N,N-dimethylaniline 377.77
    acrylonitrile 1667.96
    aniline 1002.2
    1,3-propanediol 821.72
    bromobenzene 1260.86
    dibromomethane 2679.36
    1,1,2,2-tetrachloroethane 3248.72
    2-methyl-cyclohexyl acetate 341.57
    tetrabutyl urea 221.54
    diisobutyl methanol 152.38
    2-phenylethanol 524.59
    styrene 547.79
    dioctyl adipate 282.36
    dimethyl sulfate 692.89
    ethyl butyrate 522.86
    methyl lactate 504.46
    butyl lactate 294.72
    diethyl carbonate 340.46
    propanediol butyl ether 440.8
    triethyl orthoformate 282.51
    p-tert-butyltoluene 123.67
    methyl 4-tert-butylbenzoate 358.17
    morpholine 2319.65
    tert-butylamine 513.09
    n-dodecanol 78.19
    dimethoxymethane 1597.64
    ethylene carbonate 748.55
    cyrene 385.53
    2-ethoxyethyl acetate 682.21
    2-ethylhexyl acetate 534.91
    1,2,4-trichlorobenzene 1008.3
    4-methylpyridine 2255.9
    dibutyl ether 312.91
    2,6-dimethyl-4-heptanol 152.38
    DEF 1690.0
    dimethyl isosorbide 675.25
    tetrachloroethylene 1749.47
    eugenol 389.51
    triacetin 520.62
    span 80 337.66
    1,4-butanediol 296.69
    1,1-dichloroethane 2555.9
    2-methyl-1-pentanol 570.82
    methyl formate 841.91
    2-methyl-1-butanol 834.11
    n-decane 15.63
    butyronitrile 1244.36
    3,7-dimethyl-1-octanol 221.75
    1-chlorooctane 136.84
    1-chlorotetradecane 50.22
    n-nonane 13.81
    undecane 11.97
    tert-butylcyclohexane 45.64
    cyclooctane 19.5
    cyclopentanol 682.25
    tetrahydropyran 1913.99
    tert-amyl methyl ether 632.48
    2,5,8-trioxanonane 841.01
    1-hexene 321.54
    2-isopropoxyethanol 621.27
    2,2,2-trifluoroethanol 235.65
    methyl butyrate 1076.87

    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