5,6,7,7a-Tetrahydro-3,6-dimethylbenzofuran-2(4H)-one

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  • Identifiers

    CAS number
    13341-72-5

    Molecular formula
    C10H14O2

    SMILES
    CC1CCC2=C(C(=O)OC2C1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 76.28%
    Coumarinic 65.59%
    Coconut 60.33%
    Mint 51.96%
    Lactonic 51.8%
    Tobacco 47.49%
    Hay 46.87%
    Caramellic 40.46%
    Creamy 40.4%
    Herbal 36.46%

     

    Flavor
    Minty 34.75%
    Bitter 30.47%
    Coumarin 30.42%
    Herbal 28.96%
    Tonka 25.95%
    Celery 24.72%
    Spice 24.18%
    Coconut 22.87%
    Lovage 21.85%
    Ripe apricot 21.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.71 (weak base)

    Molecular weight
    166.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    302°C

    Melting point expt.

    • 77 - 79 °C

    Flash point

    • 135.11 ˚C est.

  • Synonyms

    • Isomintlactone
    • 13341-72-5
    • Menthalactone
    • Mintlactone
    • 3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
    • (+)-Isomintlactone
    • EWW1JFM977
    • 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-
    • 5,6,7,7a-Tetrahydro-3,6-dimethyl-2(4H)-benzofuranone
    • 5,6,7,7a-Tetrahydro-3,6-dimethyl-(4H)-benzofuran-2-one
    • UNII-EWW1JFM977
    • 3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
    • SCHEMBL352964
    • (6R,7aS)-3,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
    • 3,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
    • DTXSID90884593
    • CHEBI:195777
    • NS00013204
    • Q67880009
    • 3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzouran-2-one
    • 5,6,7,7A-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN-2(4H)-ONE
    • DELTA1,ALPHA-CYCLOHEXANEACETIC ACID, 2-HYDROXY-ALPHA,4-DIMETHYL-, GAMMA-LACTONE
    • .DELTA.1,.ALPHA.-CYCLOHEXANEACETIC ACID, 2-HYDROXY-.ALPHA.,4-DIMETHYL-, .GAMMA.-LACTONE

  • Applications

    5,6,7,7a-Tetrahydro-3,6-dimethylbenzofuran-2(4H)-one (CAS 13341-72-5) is a benzofuranone-derived lactone that is typically used as an intermediate in the synthesis of aroma- and fragrance-related compounds; it may function as a fragrance ingredient in perfumery and personal care products, and is sometimes evaluated for flavor/aroma applications in foods. In pharmaceutical and fine-chemical research, it can serve as a synthetic intermediate or a chiral building block for pharmaceutical candidates and specialty chemicals. In materials science, it may be evaluated as a specialty monomer or functional additive for polymers or coatings to impart specific properties. In cosmetics and personal care, it may appear as a fragrance component or odor modifier in formulas. Use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 217.87
    methanol 222.24
    isopropanol 247.2
    water 1.41
    ethyl acetate 288.15
    n-propanol 200.86
    acetone 316.53
    n-butanol 182.68
    acetonitrile 375.62
    DMF 463.23
    toluene 232.1
    isobutanol 165.87
    1,4-dioxane 616.5
    methyl acetate 332.51
    THF 476.58
    2-butanone 326.47
    n-pentanol 116.91
    sec-butanol 189.69
    n-hexane 4.1
    ethylene glycol 48.43
    NMP 308.24
    cyclohexane 18.34
    DMSO 197.7
    n-butyl acetate 220.95
    n-octanol 105.54
    chloroform 1166.12
    n-propyl acetate 163.9
    acetic acid 248.21
    dichloromethane 943.25
    cyclohexanone 418.57
    propylene glycol 71.16
    isopropyl acetate 183.53
    DMAc 305.91
    2-ethoxyethanol 172.73
    isopentanol 177.65
    n-heptane 5.65
    ethyl formate 247.85
    1,2-dichloroethane 391.4
    n-hexanol 167.56
    2-methoxyethanol 309.49
    isobutyl acetate 113.9
    tetrachloromethane 114.2
    n-pentyl acetate 143.45
    transcutol 754.93
    n-heptanol 89.09
    ethylbenzene 94.51
    MIBK 150.38
    2-propoxyethanol 280.5
    tert-butanol 258.16
    MTBE 155.6
    2-butoxyethanol 179.89
    propionic acid 198.69
    o-xylene 136.7
    formic acid 95.17
    diethyl ether 136.87
    m-xylene 150.83
    p-xylene 153.34
    chlorobenzene 326.6
    dimethyl carbonate 112.85
    n-octane 4.87
    formamide 190.62
    cyclopentanone 409.26
    2-pentanone 205.22
    anisole 212.95
    cyclopentyl methyl ether 164.78
    gamma-butyrolactone 481.27
    1-methoxy-2-propanol 249.8
    pyridine 570.05
    3-pentanone 152.13
    furfural 507.88
    n-dodecane 8.53
    diethylene glycol 234.72
    diisopropyl ether 49.82
    tert-amyl alcohol 172.06
    acetylacetone 271.93
    n-hexadecane 10.12
    acetophenone 200.46
    methyl propionate 194.64
    isopentyl acetate 212.64
    trichloroethylene 902.19
    n-nonanol 95.26
    cyclohexanol 171.85
    benzyl alcohol 189.45
    2-ethylhexanol 95.22
    isooctanol 81.36
    dipropyl ether 60.56
    1,2-dichlorobenzene 283.35
    ethyl lactate 89.42
    propylene carbonate 321.55
    n-methylformamide 250.81
    2-pentanol 117.58
    n-pentane 6.85
    1-propoxy-2-propanol 181.82
    1-methoxy-2-propyl acetate 225.66
    2-(2-methoxypropoxy) propanol 216.58
    mesitylene 89.57
    ε-caprolactone 368.02
    p-cymene 70.19
    epichlorohydrin 544.72
    1,1,1-trichloroethane 431.91
    2-aminoethanol 109.7
    morpholine-4-carbaldehyde 457.51
    sulfolane 322.56
    2,2,4-trimethylpentane 8.29
    2-methyltetrahydrofuran 333.64
    n-hexyl acetate 215.04
    isooctane 8.21
    2-(2-butoxyethoxy)ethanol 285.86
    sec-butyl acetate 119.9
    tert-butyl acetate 166.18
    decalin 12.75
    glycerin 101.89
    diglyme 457.39
    acrylic acid 175.39
    isopropyl myristate 92.76
    n-butyric acid 269.53
    acetyl acetate 207.91
    di(2-ethylhexyl) phthalate 113.73
    ethyl propionate 131.96
    nitromethane 463.24
    1,2-diethoxyethane 216.09
    benzonitrile 379.2
    trioctyl phosphate 72.98
    1-bromopropane 184.65
    gamma-valerolactone 543.47
    n-decanol 74.85
    triethyl phosphate 73.05
    4-methyl-2-pentanol 98.76
    propionitrile 280.36
    vinylene carbonate 358.91
    1,1,2-trichlorotrifluoroethane 284.75
    DMS 202.73
    cumene 69.1
    2-octanol 70.72
    2-hexanone 141.49
    octyl acetate 118.98
    limonene 81.41
    1,2-dimethoxyethane 294.32
    ethyl orthosilicate 66.84
    tributyl phosphate 91.28
    diacetone alcohol 189.8
    N,N-dimethylaniline 119.57
    acrylonitrile 401.43
    aniline 263.44
    1,3-propanediol 182.9
    bromobenzene 350.2
    dibromomethane 524.29
    1,1,2,2-tetrachloroethane 587.41
    2-methyl-cyclohexyl acetate 133.16
    tetrabutyl urea 108.41
    diisobutyl methanol 63.56
    2-phenylethanol 212.86
    styrene 119.8
    dioctyl adipate 128.73
    dimethyl sulfate 131.64
    ethyl butyrate 132.44
    methyl lactate 110.62
    butyl lactate 122.31
    diethyl carbonate 116.11
    propanediol butyl ether 169.99
    triethyl orthoformate 96.17
    p-tert-butyltoluene 64.22
    methyl 4-tert-butylbenzoate 182.25
    morpholine 542.67
    tert-butylamine 138.32
    n-dodecanol 58.34
    dimethoxymethane 255.79
    ethylene carbonate 288.4
    cyrene 164.16
    2-ethoxyethyl acetate 226.84
    2-ethylhexyl acetate 152.82
    1,2,4-trichlorobenzene 316.75
    4-methylpyridine 532.81
    dibutyl ether 87.82
    2,6-dimethyl-4-heptanol 63.56
    DEF 213.09
    dimethyl isosorbide 303.91
    tetrachloroethylene 366.64
    eugenol 196.32
    triacetin 204.56
    span 80 178.32
    1,4-butanediol 75.84
    1,1-dichloroethane 477.71
    2-methyl-1-pentanol 127.34
    methyl formate 207.5
    2-methyl-1-butanol 147.41
    n-decane 11.34
    butyronitrile 282.06
    3,7-dimethyl-1-octanol 118.0
    1-chlorooctane 59.91
    1-chlorotetradecane 29.69
    n-nonane 8.75
    undecane 9.81
    tert-butylcyclohexane 11.94
    cyclooctane 5.89
    cyclopentanol 179.41
    tetrahydropyran 343.14
    tert-amyl methyl ether 94.76
    2,5,8-trioxanonane 340.74
    1-hexene 29.76
    2-isopropoxyethanol 142.23
    2,2,2-trifluoroethanol 111.23
    methyl butyrate 175.11

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
Mintlactone should not be used as a fragrance ingredient.