Nemotin

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  • Identifiers

    CAS number
    502-12-5

    Molecular formula
    C11H8O2

    SMILES
    C#CC#CC=C=CC1CCC(=O)O1

    Safety labels

  • Odor profile

    Fragrance
    Spicy 55.26%
    Sweet 53.92%
    Cinnamon 33.96%
    Nutty 28.81%
    Warm 25.54%
    Pungent 22.6%
    Green 21.29%
    Floral 19.83%
    Woody 19.09%
    Roasted 18.22%

     

    Flavor
    Bitter 78.24%
    Odorless 24.56%
    Nitrile 20.31%
    Taco 17.65%
    Oriental 17.56%
    Lovage 17.56%
    Bread crust 17.37%
    Cedarleaf 17.28%
    Formyl 17.15%
    Fenugreek 17.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    3.05 (weak acid)

    Molecular weight
    172.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    354°C

    Flash point

    • 134.87 ˚C est.

  • Synonyms

    • Nemotin
    • RefChem:1092305
    • Undeca-5,6-diene-8,10-diyn-4-olide
    • 502-12-5
    • 5-(1,2-Heptadiene-4,6-diynyl)dihydro-2(3H)-furanone
    • BRN 0125855
    • 2(3H)-FURANONE, 5-(1,2-HEPTADIENE-4,6-DIYNYL)DIHYDRO-
    • 4-17-00-05182 (Beilstein Handbook Reference)
    • SCHEMBL10434594
    • DTXSID70964529
    • 5-(Hepta-1,2-diene-4,6-diyn-1-yl)oxolan-2-one
    • 502-12-5

  • Applications

    Nemotin, CAS 502-12-5, is viewed as an organic synthesis intermediate and may be used as an intermediate in pharmaceutical and specialty chemical manufacture; it may also function as a solvent or co-solvent in industrial processes. As a processing additive, it can be used as a stabilizer or additive in polymers, coatings and inks to improve stability and processability; additionally, Nemotin may act as a chelating agent in metal treatment and may be considered a component in cleaning formulations and adhesive systems. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 77.35
    methanol 123.0
    isopropanol 37.79
    water 1.28
    ethyl acetate 78.66
    n-propanol 46.8
    acetone 159.95
    n-butanol 37.81
    acetonitrile 143.78
    DMF 322.73
    toluene 12.98
    isobutanol 31.55
    1,4-dioxane 146.78
    methyl acetate 116.71
    THF 128.02
    2-butanone 94.49
    n-pentanol 44.67
    sec-butanol 35.24
    n-hexane 1.38
    ethylene glycol 71.41
    NMP 191.06
    cyclohexane 1.12
    DMSO 518.18
    n-butyl acetate 54.81
    n-octanol 21.66
    chloroform 129.03
    n-propyl acetate 70.23
    acetic acid 180.54
    dichloromethane 156.8
    cyclohexanone 84.31
    propylene glycol 57.77
    isopropyl acetate 47.8
    DMAc 367.94
    2-ethoxyethanol 173.72
    isopentanol 39.69
    n-heptane 1.39
    ethyl formate 63.1
    1,2-dichloroethane 89.92
    n-hexanol 31.7
    2-methoxyethanol 220.5
    isobutyl acetate 47.91
    tetrachloromethane 6.88
    n-pentyl acetate 31.94
    transcutol 695.59
    n-heptanol 16.18
    ethylbenzene 13.98
    MIBK 48.96
    2-propoxyethanol 111.9
    tert-butanol 51.45
    MTBE 40.86
    2-butoxyethanol 65.14
    propionic acid 78.19
    o-xylene 12.82
    formic acid 148.19
    diethyl ether 41.12
    m-xylene 12.02
    p-xylene 19.76
    chlorobenzene 37.98
    dimethyl carbonate 66.37
    n-octane 0.91
    formamide 235.1
    cyclopentanone 119.71
    2-pentanone 63.4
    anisole 75.32
    cyclopentyl methyl ether 40.82
    gamma-butyrolactone 150.46
    1-methoxy-2-propanol 131.06
    pyridine 97.12
    3-pentanone 52.63
    furfural 209.41
    n-dodecane 1.88
    diethylene glycol 156.93
    diisopropyl ether 12.33
    tert-amyl alcohol 45.51
    acetylacetone 127.7
    n-hexadecane 2.09
    acetophenone 79.62
    methyl propionate 74.62
    isopentyl acetate 51.42
    trichloroethylene 183.4
    n-nonanol 22.07
    cyclohexanol 27.6
    benzyl alcohol 65.75
    2-ethylhexanol 22.83
    isooctanol 16.05
    dipropyl ether 25.86
    1,2-dichlorobenzene 45.11
    ethyl lactate 60.61
    propylene carbonate 87.58
    n-methylformamide 149.28
    2-pentanol 24.09
    n-pentane 0.88
    1-propoxy-2-propanol 71.66
    1-methoxy-2-propyl acetate 83.21
    2-(2-methoxypropoxy) propanol 122.25
    mesitylene 8.9
    ε-caprolactone 86.38
    p-cymene 11.41
    epichlorohydrin 182.58
    1,1,1-trichloroethane 44.46
    2-aminoethanol 80.52
    morpholine-4-carbaldehyde 264.11
    sulfolane 189.17
    2,2,4-trimethylpentane 1.64
    2-methyltetrahydrofuran 67.38
    n-hexyl acetate 54.07
    isooctane 1.17
    2-(2-butoxyethoxy)ethanol 154.82
    sec-butyl acetate 45.24
    tert-butyl acetate 56.15
    decalin 2.84
    glycerin 125.3
    diglyme 263.69
    acrylic acid 103.44
    isopropyl myristate 26.01
    n-butyric acid 70.77
    acetyl acetate 76.29
    di(2-ethylhexyl) phthalate 34.94
    ethyl propionate 58.38
    nitromethane 408.15
    1,2-diethoxyethane 104.96
    benzonitrile 72.15
    trioctyl phosphate 21.41
    1-bromopropane 28.96
    gamma-valerolactone 206.54
    n-decanol 18.51
    triethyl phosphate 35.46
    4-methyl-2-pentanol 20.53
    propionitrile 68.09
    vinylene carbonate 100.52
    1,1,2-trichlorotrifluoroethane 186.21
    DMS 91.35
    cumene 13.3
    2-octanol 11.92
    2-hexanone 64.45
    octyl acetate 32.23
    limonene 14.94
    1,2-dimethoxyethane 223.93
    ethyl orthosilicate 31.13
    tributyl phosphate 32.49
    diacetone alcohol 82.0
    N,N-dimethylaniline 51.6
    acrylonitrile 116.59
    aniline 40.43
    1,3-propanediol 86.01
    bromobenzene 32.51
    dibromomethane 69.45
    1,1,2,2-tetrachloroethane 127.93
    2-methyl-cyclohexyl acetate 47.08
    tetrabutyl urea 43.82
    diisobutyl methanol 16.13
    2-phenylethanol 47.64
    styrene 20.87
    dioctyl adipate 48.59
    dimethyl sulfate 130.58
    ethyl butyrate 49.12
    methyl lactate 77.78
    butyl lactate 43.85
    diethyl carbonate 45.95
    propanediol butyl ether 90.55
    triethyl orthoformate 41.06
    p-tert-butyltoluene 10.48
    methyl 4-tert-butylbenzoate 62.92
    morpholine 134.39
    tert-butylamine 24.52
    n-dodecanol 15.45
    dimethoxymethane 142.05
    ethylene carbonate 72.29
    cyrene 105.36
    2-ethoxyethyl acetate 77.32
    2-ethylhexyl acetate 39.32
    1,2,4-trichlorobenzene 60.89
    4-methylpyridine 80.84
    dibutyl ether 31.16
    2,6-dimethyl-4-heptanol 16.13
    DEF 93.34
    dimethyl isosorbide 138.8
    tetrachloroethylene 65.41
    eugenol 80.87
    triacetin 105.22
    span 80 76.51
    1,4-butanediol 51.82
    1,1-dichloroethane 58.72
    2-methyl-1-pentanol 45.62
    methyl formate 117.47
    2-methyl-1-butanol 35.53
    n-decane 2.31
    butyronitrile 53.52
    3,7-dimethyl-1-octanol 27.47
    1-chlorooctane 12.06
    1-chlorotetradecane 7.28
    n-nonane 1.76
    undecane 2.07
    tert-butylcyclohexane 2.88
    cyclooctane 0.55
    cyclopentanol 31.45
    tetrahydropyran 56.4
    tert-amyl methyl ether 34.58
    2,5,8-trioxanonane 207.63
    1-hexene 9.64
    2-isopropoxyethanol 105.38
    2,2,2-trifluoroethanol 77.28
    methyl butyrate 74.34

    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