Lettucenin A

Overview IFRA Request a quote

  • Identifiers

    CAS number
    97915-46-3

    Molecular formula
    C15H12O3

    SMILES
    CC1=C2CCC(=C)C2=C3C(=C(C(=O)O3)C=O)C=C1

    Safety labels

  • Odor profile

    Fragrance
    Sweet 37.41%
    Odorless 31.38%
    Bitter 26.92%
    Powdery 26.47%
    Coumarinic 25.52%
    Hay 23.72%
    Phenolic 23.5%
    Fruity 23.45%
    Coconut 22.52%
    Dry 22.41%

     

    Flavor
    Bitter 88.11%
    Odorless 21.29%
    Lovage 20.37%
    Nitrile 20.14%
    Very strong 19.91%
    Cedarleaf 19.54%
    Indole 19.26%
    Parsley 19.01%
    Basil 18.82%
    Ripe apricot 18.77%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    8.19 (weak base)

    Molecular weight
    240.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    439°C

    Melting point expt.

    • 175 - 176 °C

    Flash point

    • 167.53 ˚C est.

  • Synonyms

    • Lettucenin A
    • V9B5NE5SFX
    • DTXSID00243339
    • 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]furan-3-carbaldehyde
    • 6-METHYL-9-METHYLIDENE-2-OXO-2H,7H,8H,9H-AZULENO[4,5-B]FURAN-3-CARBALDEHYDE
    • 2,7,8,9-TETRAHYDRO-6-METHYL-9-METHYLENE-2-OXOAZULENO(4,5-B)FURAN-3-CARBOXALDEHYDE
    • 6-METHYL-9-METHYLIDENE-2-OXIDANYLIDENE-7,8-DIHYDROAZULENO(4,5-B)FURAN-3-CARBALDEHYDE
    • Azuleno[4,5-b]furan-3-carboxaldehyde, 2,7,8,9-tetrahydro-6-methyl-9-methylene-2-oxo-
    • AZULENO(4,5-B)FURAN-3-CARBOXALDEHYDE, 2,7,8,9-TETRAHYDRO-6-METHYL-9-METHYLENE-2-OXO-
    • 2,7,8,9-Tetrahydro-6-methyl-9-methylene-2-oxoazuleno[4,5-b]furan-3-carboxaldehyde
    • 6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno(4,5-b)furan-3-carbaldehyde
    • 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno(4,5-b)furan-3-carbaldehyde
    • RefChem:152958
    • DTXCID50165830
    • 97915-46-3
    • UNII-V9B5NE5SFX
    • orb1696539
    • SCHEMBL30523858
    • CHEBI:174240
    • AKOS040752497
    • 6-methyl-9-methylidene-2-oxo-7,8-dihydroazuleno[4,5-b]uran-3-carbaldehyde
    • 6-methyl-9-methylene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehyde
    • 6-Methyl-9-methylidene-2-oxo-2,7,8,9-tetrahydroazuleno[4,5-b]furan-3-carbaldehyde
    • Azuleno(4,5-b)furan-3-carboxaldehyde, 2,7,8,9-tetrahydro-6-methyl-9-methylene-2-oxo-
    • 97915-46-3

  • Applications

    Lettucenin A (CAS 97915-46-3) is a plant-derived metabolite that has attracted attention as a bioactive compound in several industrial contexts. In agriculture, it has been investigated for antimicrobial and pesticidal properties and may be developed as a natural crop-protection ingredient. In cosmetics and personal care, it may be evaluated as a fragrance ingredient or bio-based additive. In pharmaceuticals and life sciences, Lettucenin A is often used in basic research as a lead compound for pharmacological screening and synthetic studies. In cleaning and household products, its antimicrobial activity could support use as an additive in cleaners under proper regulatory constraints. It can also function as an intermediate or building block in organic synthesis for industrial manufacturing. These applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.41
    methanol 22.79
    isopropanol 13.77
    water 0.01
    ethyl acetate 109.19
    n-propanol 19.71
    acetone 172.14
    n-butanol 18.33
    acetonitrile 84.85
    DMF 421.54
    toluene 135.15
    isobutanol 16.32
    1,4-dioxane 170.48
    methyl acetate 160.87
    THF 399.06
    2-butanone 196.46
    n-pentanol 15.07
    sec-butanol 18.56
    n-hexane 0.71
    ethylene glycol 9.31
    NMP 629.05
    cyclohexane 2.37
    DMSO 328.06
    n-butyl acetate 89.12
    n-octanol 8.85
    chloroform 364.75
    n-propyl acetate 82.92
    acetic acid 43.15
    dichloromethane 512.53
    cyclohexanone 262.16
    propylene glycol 11.05
    isopropyl acetate 70.99
    DMAc 362.52
    2-ethoxyethanol 52.37
    isopentanol 23.31
    n-heptane 0.84
    ethyl formate 73.0
    1,2-dichloroethane 310.37
    n-hexanol 20.28
    2-methoxyethanol 90.91
    isobutyl acetate 54.24
    tetrachloromethane 28.12
    n-pentyl acetate 64.07
    transcutol 202.93
    n-heptanol 13.43
    ethylbenzene 51.15
    MIBK 71.67
    2-propoxyethanol 82.02
    tert-butanol 22.5
    MTBE 34.89
    2-butoxyethanol 52.26
    propionic acid 50.74
    o-xylene 62.49
    formic acid 20.99
    diethyl ether 32.83
    m-xylene 66.52
    p-xylene 60.65
    chlorobenzene 201.18
    dimethyl carbonate 121.03
    n-octane 0.39
    formamide 76.25
    cyclopentanone 503.14
    2-pentanone 108.75
    anisole 139.68
    cyclopentyl methyl ether 120.23
    gamma-butyrolactone 531.11
    1-methoxy-2-propanol 69.74
    pyridine 389.44
    3-pentanone 104.45
    furfural 480.91
    n-dodecane 0.47
    diethylene glycol 62.91
    diisopropyl ether 11.57
    tert-amyl alcohol 25.45
    acetylacetone 195.36
    n-hexadecane 0.6
    acetophenone 159.0
    methyl propionate 137.29
    isopentyl acetate 86.81
    trichloroethylene 836.29
    n-nonanol 9.61
    cyclohexanol 32.83
    benzyl alcohol 99.32
    2-ethylhexanol 19.49
    isooctanol 13.5
    dipropyl ether 20.76
    1,2-dichlorobenzene 173.92
    ethyl lactate 47.28
    propylene carbonate 209.69
    n-methylformamide 158.83
    2-pentanol 12.98
    n-pentane 0.64
    1-propoxy-2-propanol 57.63
    1-methoxy-2-propyl acetate 132.42
    2-(2-methoxypropoxy) propanol 77.16
    mesitylene 30.86
    ε-caprolactone 212.63
    p-cymene 24.88
    epichlorohydrin 650.68
    1,1,1-trichloroethane 180.03
    2-aminoethanol 16.96
    morpholine-4-carbaldehyde 378.1
    sulfolane 619.08
    2,2,4-trimethylpentane 1.34
    2-methyltetrahydrofuran 193.88
    n-hexyl acetate 69.72
    isooctane 0.94
    2-(2-butoxyethoxy)ethanol 76.64
    sec-butyl acetate 58.73
    tert-butyl acetate 85.0
    decalin 3.29
    glycerin 27.29
    diglyme 183.81
    acrylic acid 74.3
    isopropyl myristate 26.88
    n-butyric acid 54.66
    acetyl acetate 84.71
    di(2-ethylhexyl) phthalate 42.75
    ethyl propionate 78.55
    nitromethane 257.02
    1,2-diethoxyethane 65.36
    benzonitrile 168.61
    trioctyl phosphate 23.25
    1-bromopropane 74.96
    gamma-valerolactone 478.37
    n-decanol 7.26
    triethyl phosphate 44.08
    4-methyl-2-pentanol 12.44
    propionitrile 66.99
    vinylene carbonate 196.59
    1,1,2-trichlorotrifluoroethane 274.22
    DMS 146.23
    cumene 29.27
    2-octanol 8.56
    2-hexanone 85.02
    octyl acetate 35.37
    limonene 26.87
    1,2-dimethoxyethane 138.49
    ethyl orthosilicate 37.25
    tributyl phosphate 31.45
    diacetone alcohol 96.91
    N,N-dimethylaniline 76.39
    acrylonitrile 157.6
    aniline 132.98
    1,3-propanediol 26.22
    bromobenzene 233.77
    dibromomethane 226.55
    1,1,2,2-tetrachloroethane 407.58
    2-methyl-cyclohexyl acetate 67.95
    tetrabutyl urea 43.71
    diisobutyl methanol 12.77
    2-phenylethanol 92.63
    styrene 72.65
    dioctyl adipate 49.25
    dimethyl sulfate 249.28
    ethyl butyrate 62.22
    methyl lactate 74.69
    butyl lactate 54.49
    diethyl carbonate 50.58
    propanediol butyl ether 42.08
    triethyl orthoformate 44.11
    p-tert-butyltoluene 22.59
    methyl 4-tert-butylbenzoate 95.16
    morpholine 186.45
    tert-butylamine 9.87
    n-dodecanol 5.45
    dimethoxymethane 180.5
    ethylene carbonate 130.74
    cyrene 121.46
    2-ethoxyethyl acetate 122.03
    2-ethylhexyl acetate 70.48
    1,2,4-trichlorobenzene 243.5
    4-methylpyridine 343.37
    dibutyl ether 16.24
    2,6-dimethyl-4-heptanol 12.77
    DEF 148.98
    dimethyl isosorbide 184.75
    tetrachloroethylene 237.09
    eugenol 101.78
    triacetin 98.97
    span 80 51.74
    1,4-butanediol 11.92
    1,1-dichloroethane 183.85
    2-methyl-1-pentanol 22.53
    methyl formate 161.24
    2-methyl-1-butanol 23.06
    n-decane 0.69
    butyronitrile 49.46
    3,7-dimethyl-1-octanol 14.69
    1-chlorooctane 8.42
    1-chlorotetradecane 3.5
    n-nonane 0.53
    undecane 0.56
    tert-butylcyclohexane 2.57
    cyclooctane 0.85
    cyclopentanol 48.26
    tetrahydropyran 117.06
    tert-amyl methyl ether 35.45
    2,5,8-trioxanonane 119.92
    1-hexene 7.46
    2-isopropoxyethanol 42.23
    2,2,2-trifluoroethanol 34.51
    methyl butyrate 104.67

    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