1,3,3-Trimethylbicyclo(2.1.1)hept-2-yl formate

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  • Identifiers

    CAS number
    5460-46-8

    Molecular formula
    C11H18O2

    SMILES
    CC1(C2CCC(C2)(C1OC=O)C)C

  • Odor profile

    Fragrance
    Woody 60.71%
    Herbal 55.8%
    Pine 52.21%
    Camphoreous 46.59%
    Fresh 41.72%
    Mint 38.64%
    Spicy 36.95%
    Cooling 34.6%
    Dry 34.4%
    Sweet 34.02%

     

    Flavor
    Woody 71.06%
    Sweet 64.95%
    Herbal 63.95%
    Camphor 54.59%
    Pine 50.55%
    Green 41.2%
    Balsam 41.06%
    Spicy 39.03%
    Earthy 38.58%
    Citrus 38.54%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.34 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    221°C

    Flash point

    • 88.16 ˚C est.

  • Synonyms

    • 5460-46-8
    • NSC21834
    • 1,3,3-Trimethylbicyclo(2.1.1)hept-2-yl formate
    • EINECS 226-741-1
    • SCHEMBL20734922
    • DTXSID60969861
    • UXXVYTHORUZOJA-UHFFFAOYSA-N
    • NSC-21834
    • NS00044000
    • 1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL FORMATE

  • Applications

    This compound, 1,3,3-Trimethylbicyclo(2.1.1)hept-2-yl formate (CAS 5460-46-8), is an ester of formic acid with the 1,3,3-trimethylbicyclo(2.1.1)hept-2-yl moiety and is used primarily in fragrance applications as an odorant and fixative to extend and stabilize aroma notes; it is also commonly evaluated as an intermediate in the synthesis of fragrance compounds and may be used in cosmetics/personal care, household products such as cleaners and air fresheners, and as a fragrance additive in polymers/plastics and coatings within industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 669.49
    methanol 815.91
    isopropanol 615.66
    water 15.34
    ethyl acetate 1401.01
    n-propanol 552.9
    acetone 1315.46
    n-butanol 496.82
    acetonitrile 1257.6
    DMF 1230.91
    toluene 610.38
    isobutanol 430.4
    1,4-dioxane 1472.6
    methyl acetate 1166.6
    THF 2504.34
    2-butanone 952.78
    n-pentanol 236.3
    sec-butanol 408.79
    n-hexane 28.58
    ethylene glycol 232.3
    NMP 938.14
    cyclohexane 74.26
    DMSO 701.55
    n-butyl acetate 781.97
    n-octanol 193.92
    chloroform 2702.61
    n-propyl acetate 549.7
    acetic acid 751.59
    dichloromethane 2359.77
    cyclohexanone 1114.58
    propylene glycol 229.01
    isopropyl acetate 1026.87
    DMAc 767.14
    2-ethoxyethanol 499.27
    isopentanol 489.35
    n-heptane 33.74
    ethyl formate 798.39
    1,2-dichloroethane 1450.96
    n-hexanol 461.26
    2-methoxyethanol 1043.04
    isobutyl acetate 386.83
    tetrachloromethane 492.13
    n-pentyl acetate 388.06
    transcutol 1348.33
    n-heptanol 209.21
    ethylbenzene 263.22
    MIBK 656.73
    2-propoxyethanol 925.23
    tert-butanol 681.97
    MTBE 716.19
    2-butoxyethanol 468.26
    propionic acid 572.74
    o-xylene 362.65
    formic acid 494.0
    diethyl ether 686.72
    m-xylene 481.16
    p-xylene 389.95
    chlorobenzene 929.18
    dimethyl carbonate 568.36
    n-octane 18.35
    formamide 766.8
    cyclopentanone 1725.49
    2-pentanone 857.09
    anisole 603.08
    cyclopentyl methyl ether 880.81
    gamma-butyrolactone 2113.64
    1-methoxy-2-propanol 847.16
    pyridine 1092.0
    3-pentanone 611.89
    furfural 1477.59
    n-dodecane 16.06
    diethylene glycol 686.3
    diisopropyl ether 308.54
    tert-amyl alcohol 428.9
    acetylacetone 1182.27
    n-hexadecane 18.94
    acetophenone 536.68
    methyl propionate 903.81
    isopentyl acetate 695.99
    trichloroethylene 2617.39
    n-nonanol 168.5
    cyclohexanol 446.45
    benzyl alcohol 376.82
    2-ethylhexanol 240.31
    isooctanol 179.73
    dipropyl ether 297.73
    1,2-dichlorobenzene 836.9
    ethyl lactate 263.64
    propylene carbonate 1188.78
    n-methylformamide 997.52
    2-pentanol 366.6
    n-pentane 43.1
    1-propoxy-2-propanol 565.47
    1-methoxy-2-propyl acetate 902.11
    2-(2-methoxypropoxy) propanol 367.91
    mesitylene 311.61
    ε-caprolactone 1037.79
    p-cymene 191.23
    epichlorohydrin 2278.61
    1,1,1-trichloroethane 1591.61
    2-aminoethanol 383.94
    morpholine-4-carbaldehyde 1103.78
    sulfolane 1215.62
    2,2,4-trimethylpentane 38.42
    2-methyltetrahydrofuran 1308.93
    n-hexyl acetate 497.42
    isooctane 42.05
    2-(2-butoxyethoxy)ethanol 494.09
    sec-butyl acetate 444.97
    tert-butyl acetate 923.36
    decalin 49.89
    glycerin 320.9
    diglyme 936.97
    acrylic acid 549.08
    isopropyl myristate 179.11
    n-butyric acid 856.74
    acetyl acetate 972.78
    di(2-ethylhexyl) phthalate 177.81
    ethyl propionate 541.32
    nitromethane 1689.03
    1,2-diethoxyethane 543.53
    benzonitrile 712.08
    trioctyl phosphate 134.94
    1-bromopropane 670.83
    gamma-valerolactone 1732.23
    n-decanol 121.87
    triethyl phosphate 190.61
    4-methyl-2-pentanol 297.89
    propionitrile 837.19
    vinylene carbonate 1084.77
    1,1,2-trichlorotrifluoroethane 970.88
    DMS 607.05
    cumene 188.86
    2-octanol 143.15
    2-hexanone 420.48
    octyl acetate 219.82
    limonene 220.32
    1,2-dimethoxyethane 783.84
    ethyl orthosilicate 186.9
    tributyl phosphate 170.55
    diacetone alcohol 707.67
    N,N-dimethylaniline 338.02
    acrylonitrile 1050.92
    aniline 626.24
    1,3-propanediol 570.18
    bromobenzene 988.15
    dibromomethane 1373.7
    1,1,2,2-tetrachloroethane 1767.4
    2-methyl-cyclohexyl acetate 332.18
    tetrabutyl urea 180.35
    diisobutyl methanol 174.27
    2-phenylethanol 525.28
    styrene 318.95
    dioctyl adipate 224.23
    dimethyl sulfate 652.2
    ethyl butyrate 458.98
    methyl lactate 411.56
    butyl lactate 285.14
    diethyl carbonate 338.01
    propanediol butyl ether 318.24
    triethyl orthoformate 286.77
    p-tert-butyltoluene 195.45
    methyl 4-tert-butylbenzoate 412.8
    morpholine 1305.85
    tert-butylamine 423.23
    n-dodecanol 90.01
    dimethoxymethane 1045.41
    ethylene carbonate 978.41
    cyrene 343.76
    2-ethoxyethyl acetate 629.34
    2-ethylhexyl acetate 504.85
    1,2,4-trichlorobenzene 869.84
    4-methylpyridine 1194.1
    dibutyl ether 196.69
    2,6-dimethyl-4-heptanol 174.27
    DEF 719.38
    dimethyl isosorbide 755.75
    tetrachloroethylene 1149.62
    eugenol 386.11
    triacetin 424.57
    span 80 280.12
    1,4-butanediol 183.96
    1,1-dichloroethane 1626.42
    2-methyl-1-pentanol 235.27
    methyl formate 915.91
    2-methyl-1-butanol 362.97
    n-decane 27.41
    butyronitrile 853.33
    3,7-dimethyl-1-octanol 220.55
    1-chlorooctane 137.38
    1-chlorotetradecane 55.44
    n-nonane 24.62
    undecane 20.14
    tert-butylcyclohexane 50.05
    cyclooctane 34.64
    cyclopentanol 560.42
    tetrahydropyran 1070.86
    tert-amyl methyl ether 424.99
    2,5,8-trioxanonane 542.82
    1-hexene 124.78
    2-isopropoxyethanol 382.87
    2,2,2-trifluoroethanol 565.51
    methyl butyrate 626.02

    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