Cnidilide

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  • Identifiers

    CAS number
    3674-03-1

    Molecular formula
    C12H18O2

    SMILES
    CCCC[C@H]1[C@H]2CCC=C[C@H]2C(=O)O1

  • Odor profile

    Fragrance
    Green 62.57%
    Herbal 60.05%
    Jasmin 49.88%
    Spicy 49.64%
    Lactonic 46.13%
    Floral 43.84%
    Coconut 42.89%
    Celery 40.46%
    Woody 37.62%
    Fruity 36.25%

     

    Flavor
    Herbal 55.93%
    Fresh 29.88%
    Spice 29.58%
    Celery 28.16%
    Minty 27.54%
    Fatty 24.96%
    Bitter 22.8%
    Warm 22.8%
    Oily 22.61%
    Herb 22.35%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.38 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point

    • 138.52 ˚C est.

  • Synonyms

    • Cnidilide
    • 3674-03-1
    • CHEBI:80808
    • DTXSID20190194
    • 3-Butyl-3a,4,5,7a-tetrahydro-1(3H)-isobenzofuranone
    • (3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
    • 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,7a-tetrahydro-, (3S-(3alpha,3abeta,7abeta))-
    • CHEMBL2252753
    • SCHEMBL11967660
    • DTXCID30112685
    • C16937
    • Q27149851

  • Applications

    Cnidilide (CAS 3674-03-1) is primarily used as a fragrance ingredient and odorant in perfumery and cosmetics, and may function as a fixative or aroma-building block in fragrance formulations. It is also assessed for use in household and cleaning products as an odor additive. In industrial manufacturing, cnidilide can serve as an organic intermediate or synthesis building block, used to impart aroma in coatings, paints, and inks, subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 951.82
    methanol 943.54
    isopropanol 865.98
    water 0.38
    ethyl acetate 791.1
    n-propanol 846.48
    acetone 847.16
    n-butanol 764.29
    acetonitrile 708.54
    DMF 1064.22
    toluene 627.51
    isobutanol 692.95
    1,4-dioxane 1403.1
    methyl acetate 637.34
    THF 1333.91
    2-butanone 811.28
    n-pentanol 481.63
    sec-butanol 720.96
    n-hexane 52.28
    ethylene glycol 161.61
    NMP 725.91
    cyclohexane 155.53
    DMSO 789.93
    n-butyl acetate 645.02
    n-octanol 237.38
    chloroform 2875.97
    n-propyl acetate 425.61
    acetic acid 583.73
    dichloromethane 2124.42
    cyclohexanone 1093.12
    propylene glycol 259.53
    isopropyl acetate 572.0
    DMAc 645.92
    2-ethoxyethanol 534.68
    isopentanol 703.77
    n-heptane 25.92
    ethyl formate 484.07
    1,2-dichloroethane 1292.47
    n-hexanol 591.81
    2-methoxyethanol 875.2
    isobutyl acetate 321.48
    tetrachloromethane 299.48
    n-pentyl acetate 376.75
    transcutol 2517.05
    n-heptanol 221.84
    ethylbenzene 259.33
    MIBK 462.14
    2-propoxyethanol 783.29
    tert-butanol 687.43
    MTBE 701.67
    2-butoxyethanol 388.66
    propionic acid 523.04
    o-xylene 290.87
    formic acid 181.05
    diethyl ether 785.97
    m-xylene 370.28
    p-xylene 311.77
    chlorobenzene 835.13
    dimethyl carbonate 262.69
    n-octane 16.61
    formamide 273.64
    cyclopentanone 952.06
    2-pentanone 693.82
    anisole 480.52
    cyclopentyl methyl ether 656.85
    gamma-butyrolactone 955.15
    1-methoxy-2-propanol 764.17
    pyridine 1368.39
    3-pentanone 490.77
    furfural 888.67
    n-dodecane 21.65
    diethylene glycol 601.6
    diisopropyl ether 232.99
    tert-amyl alcohol 538.98
    acetylacetone 649.87
    n-hexadecane 25.48
    acetophenone 415.3
    methyl propionate 558.17
    isopentyl acetate 613.64
    trichloroethylene 2153.7
    n-nonanol 200.67
    cyclohexanol 700.12
    benzyl alcohol 440.25
    2-ethylhexanol 289.62
    isooctanol 193.76
    dipropyl ether 229.75
    1,2-dichlorobenzene 649.43
    ethyl lactate 215.91
    propylene carbonate 653.94
    n-methylformamide 533.37
    2-pentanol 534.78
    n-pentane 67.26
    1-propoxy-2-propanol 523.81
    1-methoxy-2-propyl acetate 551.43
    2-(2-methoxypropoxy) propanol 438.6
    mesitylene 226.51
    ε-caprolactone 940.67
    p-cymene 136.44
    epichlorohydrin 1262.16
    1,1,1-trichloroethane 967.2
    2-aminoethanol 383.53
    morpholine-4-carbaldehyde 853.3
    sulfolane 834.47
    2,2,4-trimethylpentane 41.0
    2-methyltetrahydrofuran 1050.63
    n-hexyl acetate 550.91
    isooctane 40.16
    2-(2-butoxyethoxy)ethanol 653.53
    sec-butyl acetate 334.33
    tert-butyl acetate 479.58
    decalin 64.58
    glycerin 324.94
    diglyme 957.89
    acrylic acid 434.95
    isopropyl myristate 192.79
    n-butyric acid 855.15
    acetyl acetate 442.42
    di(2-ethylhexyl) phthalate 203.63
    ethyl propionate 350.4
    nitromethane 743.01
    1,2-diethoxyethane 682.52
    benzonitrile 742.08
    trioctyl phosphate 139.82
    1-bromopropane 819.81
    gamma-valerolactone 1070.11
    n-decanol 149.42
    triethyl phosphate 152.12
    4-methyl-2-pentanol 322.26
    propionitrile 716.57
    vinylene carbonate 661.24
    1,1,2-trichlorotrifluoroethane 747.32
    DMS 426.05
    cumene 171.58
    2-octanol 170.22
    2-hexanone 414.35
    octyl acetate 239.53
    limonene 180.5
    1,2-dimethoxyethane 775.92
    ethyl orthosilicate 148.12
    tributyl phosphate 172.57
    diacetone alcohol 456.39
    N,N-dimethylaniline 269.93
    acrylonitrile 778.47
    aniline 706.92
    1,3-propanediol 552.5
    bromobenzene 958.24
    dibromomethane 1421.04
    1,1,2,2-tetrachloroethane 1745.7
    2-methyl-cyclohexyl acetate 272.1
    tetrabutyl urea 206.7
    diisobutyl methanol 166.32
    2-phenylethanol 462.63
    styrene 374.61
    dioctyl adipate 249.49
    dimethyl sulfate 291.92
    ethyl butyrate 318.31
    methyl lactate 297.19
    butyl lactate 293.61
    diethyl carbonate 243.36
    propanediol butyl ether 456.2
    triethyl orthoformate 230.99
    p-tert-butyltoluene 127.59
    methyl 4-tert-butylbenzoate 324.03
    morpholine 1505.13
    tert-butylamine 451.62
    n-dodecanol 117.71
    dimethoxymethane 685.8
    ethylene carbonate 592.31
    cyrene 304.89
    2-ethoxyethyl acetate 535.94
    2-ethylhexyl acetate 435.82
    1,2,4-trichlorobenzene 723.23
    4-methylpyridine 1258.9
    dibutyl ether 292.59
    2,6-dimethyl-4-heptanol 166.32
    DEF 675.08
    dimethyl isosorbide 545.76
    tetrachloroethylene 1012.07
    eugenol 367.81
    triacetin 404.0
    span 80 363.89
    1,4-butanediol 235.47
    1,1-dichloroethane 1421.1
    2-methyl-1-pentanol 453.03
    methyl formate 389.8
    2-methyl-1-butanol 643.45
    n-decane 32.4
    butyronitrile 783.02
    3,7-dimethyl-1-octanol 259.47
    1-chlorooctane 168.71
    1-chlorotetradecane 72.7
    n-nonane 29.02
    undecane 25.43
    tert-butylcyclohexane 52.31
    cyclooctane 45.22
    cyclopentanol 635.99
    tetrahydropyran 1448.3
    tert-amyl methyl ether 395.62
    2,5,8-trioxanonane 659.21
    1-hexene 245.21
    2-isopropoxyethanol 400.63
    2,2,2-trifluoroethanol 198.73
    methyl butyrate 482.2

    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