3,5-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran

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  • Identifiers

    CAS number
    51605-49-3

    Molecular formula
    C10H14O

    SMILES
    CC1CCC2=C(C1)C(=CO2)C

  • Odor profile

    Fragrance
    Earthy 56.11%
    Musty 49.54%
    Herbal 45.31%
    Sweet 44.96%
    Nutty 44.27%
    Roasted 41.34%
    Tobacco 39.74%
    Phenolic 38.94%
    Mint 38.31%
    Burnt 36.95%

     

    Flavor
    Earthy 61.81%
    Musty 52.63%
    Nutty 50.94%
    Coffee 40.85%
    Roasted 39.45%
    Earth 32.62%
    Potato 32.04%
    Burnt 30.52%
    Pungent 30.21%
    Phenolic 28.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.85 (neutral)

    Molecular weight
    150.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    219°C

    Flash point

    • 75.89 ˚C est.

  • Synonyms

    • 51605-49-3
    • 3,5-Dimethyl-4,5,6,7-tetrahydrobenzofuran

  • Applications

    3,5-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran (CAS 51605-49-3) is primarily used as an organic synthesis intermediate and building block for further elaboration in pharmaceutical and agrochemical research; it is also evaluated as a fragrance ingredient or odorant precursor for perfumery and certain cosmetic formulations. The compound may serve as a scaffold for the preparation of benzofuran-based derivatives in R&D and, where permitted by regulation, could appear as a specialty fragrance additive in cosmetics and household products. It is typically handled under standard chemical processing conditions and subject to local regulations governing fragrance ingredients and chemical safety.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1083.25
    methanol 1008.01
    isopropanol 938.79
    water 2.05
    ethyl acetate 1140.33
    n-propanol 929.1
    acetone 1170.38
    n-butanol 836.44
    acetonitrile 1134.93
    DMF 1155.36
    toluene 650.7
    isobutanol 732.17
    1,4-dioxane 2068.82
    methyl acetate 1118.61
    THF 1735.13
    2-butanone 1093.65
    n-pentanol 550.49
    sec-butanol 715.96
    n-hexane 119.67
    ethylene glycol 232.47
    NMP 553.19
    cyclohexane 140.43
    DMSO 639.17
    n-butyl acetate 857.22
    n-octanol 426.02
    chloroform 2886.76
    n-propyl acetate 640.07
    acetic acid 437.62
    dichloromethane 2519.4
    cyclohexanone 1050.68
    propylene glycol 333.6
    isopropyl acetate 726.83
    DMAc 758.11
    2-ethoxyethanol 894.22
    isopentanol 725.59
    n-heptane 80.91
    ethyl formate 697.26
    1,2-dichloroethane 1373.24
    n-hexanol 813.93
    2-methoxyethanol 1295.87
    isobutyl acetate 501.67
    tetrachloromethane 460.63
    n-pentyl acetate 520.51
    transcutol 2496.58
    n-heptanol 359.19
    ethylbenzene 356.48
    MIBK 563.11
    2-propoxyethanol 1297.51
    tert-butanol 873.07
    MTBE 1099.0
    2-butoxyethanol 645.01
    propionic acid 545.02
    o-xylene 358.53
    formic acid 153.06
    diethyl ether 1156.92
    m-xylene 415.5
    p-xylene 467.26
    chlorobenzene 824.05
    dimethyl carbonate 370.09
    n-octane 57.51
    formamide 257.72
    cyclopentanone 1050.22
    2-pentanone 843.59
    anisole 760.04
    cyclopentyl methyl ether 761.61
    gamma-butyrolactone 1111.38
    1-methoxy-2-propanol 1068.31
    pyridine 1303.61
    3-pentanone 661.05
    furfural 1023.34
    n-dodecane 55.76
    diethylene glycol 879.99
    diisopropyl ether 328.31
    tert-amyl alcohol 703.63
    acetylacetone 917.94
    n-hexadecane 63.64
    acetophenone 545.26
    methyl propionate 786.49
    isopentyl acetate 790.71
    trichloroethylene 2220.21
    n-nonanol 347.68
    cyclohexanol 550.34
    benzyl alcohol 518.31
    2-ethylhexanol 411.46
    isooctanol 315.24
    dipropyl ether 454.28
    1,2-dichlorobenzene 678.75
    ethyl lactate 296.03
    propylene carbonate 677.03
    n-methylformamide 648.66
    2-pentanol 569.17
    n-pentane 122.82
    1-propoxy-2-propanol 836.72
    1-methoxy-2-propyl acetate 768.44
    2-(2-methoxypropoxy) propanol 570.06
    mesitylene 262.67
    ε-caprolactone 966.19
    p-cymene 206.89
    epichlorohydrin 1696.33
    1,1,1-trichloroethane 1250.05
    2-aminoethanol 448.94
    morpholine-4-carbaldehyde 1120.13
    sulfolane 775.07
    2,2,4-trimethylpentane 76.9
    2-methyltetrahydrofuran 1181.01
    n-hexyl acetate 770.57
    isooctane 77.31
    2-(2-butoxyethoxy)ethanol 838.25
    sec-butyl acetate 505.73
    tert-butyl acetate 658.36
    decalin 92.55
    glycerin 384.47
    diglyme 1360.08
    acrylic acid 410.66
    isopropyl myristate 293.2
    n-butyric acid 776.09
    acetyl acetate 567.61
    di(2-ethylhexyl) phthalate 254.65
    ethyl propionate 544.68
    nitromethane 879.23
    1,2-diethoxyethane 1040.1
    benzonitrile 723.66
    trioctyl phosphate 185.07
    1-bromopropane 871.05
    gamma-valerolactone 1453.91
    n-decanol 262.42
    triethyl phosphate 203.9
    4-methyl-2-pentanol 377.79
    propionitrile 931.4
    vinylene carbonate 685.99
    1,1,2-trichlorotrifluoroethane 708.32
    DMS 588.98
    cumene 256.33
    2-octanol 298.33
    2-hexanone 629.87
    octyl acetate 364.61
    limonene 251.14
    1,2-dimethoxyethane 1285.65
    ethyl orthosilicate 212.52
    tributyl phosphate 235.36
    diacetone alcohol 618.61
    N,N-dimethylaniline 412.62
    acrylonitrile 1001.48
    aniline 666.05
    1,3-propanediol 669.1
    bromobenzene 934.48
    dibromomethane 1563.78
    1,1,2,2-tetrachloroethane 1606.31
    2-methyl-cyclohexyl acetate 370.5
    tetrabutyl urea 267.35
    diisobutyl methanol 238.02
    2-phenylethanol 611.93
    styrene 439.29
    dioctyl adipate 333.52
    dimethyl sulfate 376.12
    ethyl butyrate 493.81
    methyl lactate 355.9
    butyl lactate 357.92
    diethyl carbonate 331.02
    propanediol butyl ether 560.82
    triethyl orthoformate 322.81
    p-tert-butyltoluene 202.11
    methyl 4-tert-butylbenzoate 455.92
    morpholine 1761.91
    tert-butylamine 637.08
    n-dodecanol 205.72
    dimethoxymethane 1024.88
    ethylene carbonate 624.69
    cyrene 378.23
    2-ethoxyethyl acetate 751.32
    2-ethylhexyl acetate 576.88
    1,2,4-trichlorobenzene 718.41
    4-methylpyridine 1244.78
    dibutyl ether 500.31
    2,6-dimethyl-4-heptanol 238.02
    DEF 785.5
    dimethyl isosorbide 709.9
    tetrachloroethylene 990.48
    eugenol 494.19
    triacetin 500.57
    span 80 469.47
    1,4-butanediol 327.17
    1,1-dichloroethane 1553.08
    2-methyl-1-pentanol 536.71
    methyl formate 551.27
    2-methyl-1-butanol 643.77
    n-decane 85.22
    butyronitrile 931.03
    3,7-dimethyl-1-octanol 393.69
    1-chlorooctane 312.97
    1-chlorotetradecane 139.39
    n-nonane 81.83
    undecane 67.13
    tert-butylcyclohexane 103.29
    cyclooctane 64.78
    cyclopentanol 538.46
    tetrahydropyran 1379.36
    tert-amyl methyl ether 622.63
    2,5,8-trioxanonane 849.79
    1-hexene 407.92
    2-isopropoxyethanol 718.76
    2,2,2-trifluoroethanol 204.99
    methyl butyrate 664.12

    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