Octanenitrile, 7-hydroxy-3,7-dimethyl-

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  • Identifiers

    CAS number
    68797-68-2

    Molecular formula
    C10H19NO

    SMILES
    CC(CCCC(C)(C)O)CC#N

  • Odor profile

    Fragrance
    Floral 86.9%
    Fresh 58.88%
    Woody 57.48%
    Lily 57.18%
    Citrus 56.3%
    Sweet 54.96%
    Muguet 49.94%
    Rose 45.35%
    Waxy 44.21%
    Lemon 42.06%

     

    Flavor
    Floral 36.16%
    Mild 34.0%
    Green 29.12%
    Woody 26.35%
    Lily 24.25%
    Fresh 23.8%
    Flower 23.12%
    Waxy 21.64%
    Citrus 20.97%
    Delicate 20.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.44 (weak base)

    Molecular weight
    169.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    278°C

    Flash point

    • 111.92 ˚C est.

  • Synonyms

    • 7-Hydroxy-3,7-dimethyloctanenitrile
    • Octanenitrile, 7-hydroxy-3,7-dimethyl-
    • 68797-68-2
    • EINECS 272-309-0
    • 7-Hydroxy-3,7-dimethyloctan-1-nitrile
    • DTXSID90887504
    • ATA7JB8BB8
    • SCHEMBL11298617
    • UQHYGZPJERPFLI-UHFFFAOYSA-N
    • DTXCID201026796
    • NS00063632
    • 272-309-0

  • Applications

    Octanenitrile, 7-hydroxy-3,7-dimethyl- (CAS 68797-68-2) is primarily used as an intermediate in the synthesis of hydroxy-functional fragrance molecules and as a building block for specialty polymers and plastics; it also serves as an intermediate for coatings and inks through the preparation of multifunctional monomers, and may be used in cleaning formulations and other specialty chemical processes depending on local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 918.45
    methanol 1534.2
    isopropanol 677.89
    water 14.94
    ethyl acetate 368.95
    n-propanol 562.73
    acetone 653.68
    n-butanol 499.96
    acetonitrile 392.69
    DMF 752.54
    toluene 120.0
    isobutanol 372.57
    1,4-dioxane 891.88
    methyl acetate 325.98
    THF 1255.25
    2-butanone 348.38
    n-pentanol 308.93
    sec-butanol 375.5
    n-hexane 74.53
    ethylene glycol 376.83
    NMP 563.94
    cyclohexane 139.58
    DMSO 770.78
    n-butyl acetate 381.78
    n-octanol 280.88
    chloroform 695.55
    n-propyl acetate 250.06
    acetic acid 821.54
    dichloromethane 415.3
    cyclohexanone 646.77
    propylene glycol 548.79
    isopropyl acetate 265.79
    DMAc 521.64
    2-ethoxyethanol 418.89
    isopentanol 342.88
    n-heptane 96.28
    ethyl formate 269.31
    1,2-dichloroethane 228.06
    n-hexanol 608.8
    2-methoxyethanol 811.06
    isobutyl acetate 210.91
    tetrachloromethane 127.65
    n-pentyl acetate 226.64
    transcutol 1338.48
    n-heptanol 264.67
    ethylbenzene 70.93
    MIBK 215.76
    2-propoxyethanol 745.37
    tert-butanol 701.69
    MTBE 349.97
    2-butoxyethanol 373.2
    propionic acid 515.04
    o-xylene 91.58
    formic acid 421.83
    diethyl ether 329.55
    m-xylene 100.85
    p-xylene 113.36
    chlorobenzene 185.77
    dimethyl carbonate 141.01
    n-octane 31.87
    formamide 324.45
    cyclopentanone 674.57
    2-pentanone 325.7
    anisole 195.15
    cyclopentyl methyl ether 441.29
    gamma-butyrolactone 720.74
    1-methoxy-2-propanol 656.36
    pyridine 373.06
    3-pentanone 219.7
    furfural 572.68
    n-dodecane 26.52
    diethylene glycol 619.82
    diisopropyl ether 123.78
    tert-amyl alcohol 383.98
    acetylacetone 419.16
    n-hexadecane 29.23
    acetophenone 190.41
    methyl propionate 263.38
    isopentyl acetate 331.59
    trichloroethylene 431.08
    n-nonanol 228.18
    cyclohexanol 462.69
    benzyl alcohol 189.51
    2-ethylhexanol 292.64
    isooctanol 181.93
    dipropyl ether 311.28
    1,2-dichlorobenzene 169.62
    ethyl lactate 185.59
    propylene carbonate 431.03
    n-methylformamide 421.58
    2-pentanol 301.34
    n-pentane 64.42
    1-propoxy-2-propanol 536.17
    1-methoxy-2-propyl acetate 395.44
    2-(2-methoxypropoxy) propanol 359.83
    mesitylene 80.46
    ε-caprolactone 503.77
    p-cymene 90.4
    epichlorohydrin 482.97
    1,1,1-trichloroethane 290.31
    2-aminoethanol 563.09
    morpholine-4-carbaldehyde 701.88
    sulfolane 749.82
    2,2,4-trimethylpentane 31.37
    2-methyltetrahydrofuran 647.65
    n-hexyl acetate 378.76
    isooctane 29.75
    2-(2-butoxyethoxy)ethanol 509.25
    sec-butyl acetate 176.33
    tert-butyl acetate 315.62
    decalin 46.29
    glycerin 646.77
    diglyme 830.72
    acrylic acid 445.29
    isopropyl myristate 158.29
    n-butyric acid 646.8
    acetyl acetate 301.24
    di(2-ethylhexyl) phthalate 162.51
    ethyl propionate 191.3
    nitromethane 814.29
    1,2-diethoxyethane 368.22
    benzonitrile 250.31
    trioctyl phosphate 133.58
    1-bromopropane 172.64
    gamma-valerolactone 887.18
    n-decanol 166.22
    triethyl phosphate 143.47
    4-methyl-2-pentanol 176.7
    propionitrile 311.0
    vinylene carbonate 389.15
    1,1,2-trichlorotrifluoroethane 558.32
    DMS 237.7
    cumene 64.81
    2-octanol 172.63
    2-hexanone 263.15
    octyl acetate 204.76
    limonene 160.95
    1,2-dimethoxyethane 633.62
    ethyl orthosilicate 140.87
    tributyl phosphate 155.67
    diacetone alcohol 380.55
    N,N-dimethylaniline 141.36
    acrylonitrile 308.64
    aniline 212.43
    1,3-propanediol 579.74
    bromobenzene 160.61
    dibromomethane 296.52
    1,1,2,2-tetrachloroethane 424.35
    2-methyl-cyclohexyl acetate 250.75
    tetrabutyl urea 193.67
    diisobutyl methanol 159.03
    2-phenylethanol 251.95
    styrene 89.9
    dioctyl adipate 231.63
    dimethyl sulfate 207.64
    ethyl butyrate 260.76
    methyl lactate 257.54
    butyl lactate 242.68
    diethyl carbonate 185.92
    propanediol butyl ether 503.17
    triethyl orthoformate 218.07
    p-tert-butyltoluene 96.81
    methyl 4-tert-butylbenzoate 252.74
    morpholine 892.68
    tert-butylamine 419.63
    n-dodecanol 129.64
    dimethoxymethane 413.9
    ethylene carbonate 361.09
    cyrene 293.67
    2-ethoxyethyl acetate 277.79
    2-ethylhexyl acetate 258.9
    1,2,4-trichlorobenzene 219.89
    4-methylpyridine 338.18
    dibutyl ether 238.39
    2,6-dimethyl-4-heptanol 159.03
    DEF 311.17
    dimethyl isosorbide 528.48
    tetrachloroethylene 302.38
    eugenol 237.4
    triacetin 370.05
    span 80 415.26
    1,4-butanediol 252.31
    1,1-dichloroethane 277.32
    2-methyl-1-pentanol 213.41
    methyl formate 316.1
    2-methyl-1-butanol 281.41
    n-decane 45.05
    butyronitrile 357.7
    3,7-dimethyl-1-octanol 216.75
    1-chlorooctane 130.81
    1-chlorotetradecane 60.14
    n-nonane 45.63
    undecane 32.56
    tert-butylcyclohexane 45.99
    cyclooctane 47.15
    cyclopentanol 523.8
    tetrahydropyran 768.97
    tert-amyl methyl ether 226.24
    2,5,8-trioxanonane 584.85
    1-hexene 175.06
    2-isopropoxyethanol 300.47
    2,2,2-trifluoroethanol 266.51
    methyl butyrate 254.82

    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