Nepetaefolin

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  • Identifiers

    CAS number
    29606-32-4

    Molecular formula
    C22H28O7

    SMILES
    CC(=O)OC1CC2(CO2)C3(CCC4(O3)COC=C4)C56C1C(CCC5)(C(=O)OC6)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 41.21%
    Sweet 31.33%
    Herbal 29.87%
    Floral 29.3%
    Green 28.8%
    Nutty 27.98%
    Lactonic 26.97%
    Spicy 25.3%
    Coumarinic 23.91%
    Coconut 23.21%

     

    Flavor
    Bitter 71.74%
    Fatty 28.27%
    Metallic 21.88%
    Naphthalic 21.87%
    Cedarleaf 21.64%
    Ripe apricot 21.62%
    Red fruit 21.01%
    Cereal 20.99%
    Alkaline 20.86%
    Cauliflower 20.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.92 (weak acid)

    Molecular weight
    404.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    472°C

    Flash point

    • 199.54 ˚C est.

  • Synonyms

    • Nepetaefolin
    • 29606-32-4
    • RefChem:165452
    • Nepetefolin
    • NSC 251678
    • SCHEMBL28297723
    • DTXSID70952082
    • NSC251678
    • NSC-251678
    • 1''-Methyl-11''-oxo-1'',3'',4'',7'',8'',8''a-hexahydro-2H,2''H-trispiro[furan-3,2'-oxolane-5',5''-[1,4a](methanooxymethano)naphthalene-6'',2'''-oxiran]-8''-yl acetate
    • 8.beta.H-Labd-14-en-19-oic acid,20:9,13:15,16-triepoxy-6.beta.,17-dihydroxy-, .delta.-lactone, acetate
    • 8betaH-Labd-14-en-19-oic acid, 8,20:9,13:15,16-triepoxy-6beta,17-dihydroxy-, delta-lactone, acetate
    • Trispiro(furan-3(2H),2'(5'H)-furan-5',8''-(8H-4,8a)propano(1H-2)benzopyran-7''(3''H),2'''-oxiran)-3''-one, 5''-(acetyloxy)-3',4',4'',4''a,5'',6''-hexahydro-4''-methyl-, (4''S-(4''alpha,4''aalpha,5''beta,7''beta,8''alpha(S*),8''aalpha))-
    • Trispiro[furan-3(2H),8''-[8H-4,8a]propano[1H-2]benzopyran-7''(3''H),2'''-oxiran]-3''-one, 5''-(acetyloxy)-3',4',4'',4''a,5'',6''-hexahydro-4''-methyl-, [4''S-[4''.alpha.,4''a.alpha.,5''.beta.,7''.beta.,8''.alpha.(S*),8''a.alpha.]]-
    • 29606-32-4

  • Applications

    Nepetaefolin (CAS 29606-32-4) is typically employed as a fragrance/odorant ingredient in fragrance and cosmetic formulations, where it can contribute herbal or nepeta-like notes in perfumery and personal care products. It may also be evaluated for use in household products such as air fresheners and cleaners. In flavor/aroma contexts, it can be used as a minor aroma compound under controlled conditions. Additionally, it may serve as an odorant additive in coatings, inks, and related polymer formulations, subject to regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.46
    methanol 13.03
    isopropanol 2.56
    water 0.16
    ethyl acetate 38.62
    n-propanol 5.63
    acetone 56.28
    n-butanol 4.44
    acetonitrile 88.95
    DMF 89.09
    toluene 19.56
    isobutanol 3.71
    1,4-dioxane 49.24
    methyl acetate 45.19
    THF 69.95
    2-butanone 41.45
    n-pentanol 4.78
    sec-butanol 2.04
    n-hexane 0.12
    ethylene glycol 5.76
    NMP 171.8
    cyclohexane 0.59
    DMSO 90.08
    n-butyl acetate 15.65
    n-octanol 3.05
    chloroform 133.0
    n-propyl acetate 24.04
    acetic acid 94.05
    dichloromethane 120.49
    cyclohexanone 76.76
    propylene glycol 3.52
    isopropyl acetate 22.17
    DMAc 112.98
    2-ethoxyethanol 27.47
    isopentanol 4.65
    n-heptane 0.14
    ethyl formate 32.08
    1,2-dichloroethane 47.24
    n-hexanol 4.81
    2-methoxyethanol 36.32
    isobutyl acetate 15.24
    tetrachloromethane 8.69
    n-pentyl acetate 14.02
    transcutol 36.09
    n-heptanol 4.14
    ethylbenzene 6.1
    MIBK 17.78
    2-propoxyethanol 35.14
    tert-butanol 2.83
    MTBE 3.11
    2-butoxyethanol 21.35
    propionic acid 27.79
    o-xylene 8.79
    formic acid 57.89
    diethyl ether 7.24
    m-xylene 9.24
    p-xylene 9.06
    chlorobenzene 41.45
    dimethyl carbonate 44.17
    n-octane 0.06
    formamide 85.29
    cyclopentanone 109.45
    2-pentanone 27.97
    anisole 21.59
    cyclopentyl methyl ether 18.84
    gamma-butyrolactone 153.71
    1-methoxy-2-propanol 23.32
    pyridine 108.36
    3-pentanone 28.0
    furfural 155.55
    n-dodecane 0.11
    diethylene glycol 33.89
    diisopropyl ether 1.99
    tert-amyl alcohol 2.37
    acetylacetone 61.3
    n-hexadecane 0.14
    acetophenone 40.04
    methyl propionate 40.81
    isopentyl acetate 14.69
    trichloroethylene 171.3
    n-nonanol 3.93
    cyclohexanol 6.5
    benzyl alcohol 25.25
    2-ethylhexanol 3.77
    isooctanol 3.82
    dipropyl ether 4.19
    1,2-dichlorobenzene 37.12
    ethyl lactate 19.53
    propylene carbonate 68.35
    n-methylformamide 63.58
    2-pentanol 1.96
    n-pentane 0.12
    1-propoxy-2-propanol 17.02
    1-methoxy-2-propyl acetate 31.39
    2-(2-methoxypropoxy) propanol 22.8
    mesitylene 4.25
    ε-caprolactone 71.48
    p-cymene 3.64
    epichlorohydrin 122.3
    1,1,1-trichloroethane 35.89
    2-aminoethanol 8.52
    morpholine-4-carbaldehyde 129.32
    sulfolane 134.5
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 27.92
    n-hexyl acetate 15.72
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 23.83
    sec-butyl acetate 14.67
    tert-butyl acetate 17.94
    decalin 0.44
    glycerin 15.02
    diglyme 47.65
    acrylic acid 48.07
    isopropyl myristate 5.92
    n-butyric acid 32.96
    acetyl acetate 56.41
    di(2-ethylhexyl) phthalate 13.15
    ethyl propionate 24.2
    nitromethane 239.67
    1,2-diethoxyethane 10.32
    benzonitrile 52.59
    trioctyl phosphate 7.22
    1-bromopropane 10.27
    gamma-valerolactone 185.32
    n-decanol 2.66
    triethyl phosphate 12.02
    4-methyl-2-pentanol 2.52
    propionitrile 40.48
    vinylene carbonate 97.67
    1,1,2-trichlorotrifluoroethane 98.11
    DMS 25.11
    cumene 3.56
    2-octanol 1.78
    2-hexanone 19.81
    octyl acetate 8.81
    limonene 3.83
    1,2-dimethoxyethane 36.95
    ethyl orthosilicate 9.51
    tributyl phosphate 8.09
    diacetone alcohol 22.93
    N,N-dimethylaniline 12.19
    acrylonitrile 82.17
    aniline 27.97
    1,3-propanediol 11.94
    bromobenzene 41.63
    dibromomethane 52.87
    1,1,2,2-tetrachloroethane 75.35
    2-methyl-cyclohexyl acetate 18.0
    tetrabutyl urea 12.65
    diisobutyl methanol 2.04
    2-phenylethanol 23.48
    styrene 9.34
    dioctyl adipate 13.64
    dimethyl sulfate 66.59
    ethyl butyrate 15.96
    methyl lactate 31.65
    butyl lactate 14.63
    diethyl carbonate 15.21
    propanediol butyl ether 13.29
    triethyl orthoformate 12.13
    p-tert-butyltoluene 2.93
    methyl 4-tert-butylbenzoate 24.98
    morpholine 48.4
    tert-butylamine 1.11
    n-dodecanol 1.8
    dimethoxymethane 51.37
    ethylene carbonate 66.77
    cyrene 50.65
    2-ethoxyethyl acetate 26.6
    2-ethylhexyl acetate 12.14
    1,2,4-trichlorobenzene 54.19
    4-methylpyridine 71.06
    dibutyl ether 2.64
    2,6-dimethyl-4-heptanol 2.04
    DEF 37.71
    dimethyl isosorbide 46.57
    tetrachloroethylene 53.58
    eugenol 28.12
    triacetin 29.6
    span 80 16.55
    1,4-butanediol 6.78
    1,1-dichloroethane 32.87
    2-methyl-1-pentanol 4.75
    methyl formate 55.36
    2-methyl-1-butanol 3.7
    n-decane 0.19
    butyronitrile 24.5
    3,7-dimethyl-1-octanol 3.7
    1-chlorooctane 1.53
    1-chlorotetradecane 0.7
    n-nonane 0.12
    undecane 0.14
    tert-butylcyclohexane 0.25
    cyclooctane 0.21
    cyclopentanol 9.53
    tetrahydropyran 23.23
    tert-amyl methyl ether 3.34
    2,5,8-trioxanonane 36.3
    1-hexene 0.88
    2-isopropoxyethanol 17.61
    2,2,2-trifluoroethanol 46.26
    methyl butyrate 28.14

    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