Butanoic acid, 1,3,3-trimethylbicyclo[2.2.1]hept-2-yl ester

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  • Identifiers

    CAS number
    67845-31-2

    Molecular formula
    C14H24O2

    SMILES
    CCCC(=O)OC1C(C2CCC1(C2)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 69.22%
    Herbal 60.64%
    Woody 55.95%
    Pine 47.29%
    Mint 38.34%
    Balsamic 37.96%
    Camphoreous 37.74%
    Sweet 33.76%
    Spicy 33.36%
    Dry 29.81%

     

    Flavor
    Herbal 55.37%
    Woody 51.36%
    Sweet 50.93%
    Pine 45.15%
    Camphor 44.53%
    Balsam 37.13%
    Bitter 35.87%
    Citrus 32.38%
    Fruit 31.97%
    Fruity 30.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.9 (neutral)

    Molecular weight
    224.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    254°C

    Flash point

    • 115.92 ˚C est.

  • Synonyms

    • 1,3,3-Trimethyl-2-norbornyl butyrate
    • Butyric acid, 1,3,3-trimethylbicyclo(2.2.1)hept-2-yl ester
    • DTXSID50886932
    • Butanoic acid, 1,3,3-trimethylbicyclo(2.2.1)hept-2-yl ester
    • Butanoic acid, 1,3,3-trimethylbicyclo[2.2.1]hept-2-yl ester
    • RefChem:571317
    • DTXCID101026248
    • 67845-31-2
    • SCHEMBL4955479
    • CQNXIFHRYNSUGB-UHFFFAOYSA-N
    • 1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL BUTANOATE
    • 67845-31-2

  • Applications

    Butanoic acid, 1,3,3-trimethylbicyclo[2.2.1]hept-2-yl ester (CAS 67845-31-2) is used in fragrance and related applications as a fragrance ingredient and fixative, contributing piney and citrus-like notes with extended longevity in perfumery; it is also employed in cosmetics and personal care formulations to impart a lasting scent. In household products, such as air fresheners and scented cleaners, it serves as a fragrance component to provide persistent aroma. In industrial manufacturing, it can function as an aroma intermediate and is sometimes added to coatings, inks, and adhesives where odor contribution is desired. Its use is typically governed by regional regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2516.5
    methanol 2505.28
    isopropanol 3259.08
    water 17.82
    ethyl acetate 2615.64
    n-propanol 2320.8
    acetone 2717.28
    n-butanol 2508.22
    acetonitrile 2155.82
    DMF 3126.15
    toluene 1962.65
    isobutanol 2438.3
    1,4-dioxane 3901.43
    methyl acetate 2100.67
    THF 4664.38
    2-butanone 2368.91
    n-pentanol 1500.22
    sec-butanol 2452.37
    n-hexane 283.89
    ethylene glycol 455.58
    NMP 1562.36
    cyclohexane 581.06
    DMSO 995.64
    n-butyl acetate 2489.92
    n-octanol 998.43
    chloroform 6716.09
    n-propyl acetate 1704.97
    acetic acid 2017.15
    dichloromethane 4146.4
    cyclohexanone 3118.86
    propylene glycol 727.58
    isopropyl acetate 2603.24
    DMAc 2152.86
    2-ethoxyethanol 1733.0
    isopentanol 2584.67
    n-heptane 161.16
    ethyl formate 1972.63
    1,2-dichloroethane 2483.22
    n-hexanol 2117.74
    2-methoxyethanol 2661.79
    isobutyl acetate 1498.22
    tetrachloromethane 1367.84
    n-pentyl acetate 1461.33
    transcutol 3368.67
    n-heptanol 1087.37
    ethylbenzene 1163.99
    MIBK 1811.24
    2-propoxyethanol 2685.22
    tert-butanol 3057.38
    MTBE 3142.84
    2-butoxyethanol 1630.44
    propionic acid 1443.23
    o-xylene 1187.83
    formic acid 756.63
    diethyl ether 2219.83
    m-xylene 1450.34
    p-xylene 1841.65
    chlorobenzene 2196.39
    dimethyl carbonate 904.81
    n-octane 97.19
    formamide 1094.41
    cyclopentanone 2922.19
    2-pentanone 2259.28
    anisole 1657.55
    cyclopentyl methyl ether 1942.28
    gamma-butyrolactone 2971.09
    1-methoxy-2-propanol 2338.98
    pyridine 2904.79
    3-pentanone 1476.23
    furfural 2623.14
    n-dodecane 83.3
    diethylene glycol 1486.45
    diisopropyl ether 1082.45
    tert-amyl alcohol 2249.22
    acetylacetone 2386.95
    n-hexadecane 97.49
    acetophenone 1447.75
    methyl propionate 1618.74
    isopentyl acetate 2681.21
    trichloroethylene 5004.2
    n-nonanol 849.47
    cyclohexanol 2146.21
    benzyl alcohol 1402.68
    2-ethylhexanol 1149.2
    isooctanol 940.18
    dipropyl ether 883.44
    1,2-dichlorobenzene 1826.03
    ethyl lactate 669.36
    propylene carbonate 2267.47
    n-methylformamide 1801.53
    2-pentanol 2033.6
    n-pentane 330.19
    1-propoxy-2-propanol 1820.69
    1-methoxy-2-propyl acetate 1967.52
    2-(2-methoxypropoxy) propanol 1069.51
    mesitylene 975.98
    ε-caprolactone 2797.1
    p-cymene 603.89
    epichlorohydrin 3438.35
    1,1,1-trichloroethane 3451.54
    2-aminoethanol 1128.05
    morpholine-4-carbaldehyde 2495.82
    sulfolane 1733.64
    2,2,4-trimethylpentane 224.82
    2-methyltetrahydrofuran 3269.86
    n-hexyl acetate 1978.51
    isooctane 215.85
    2-(2-butoxyethoxy)ethanol 1531.9
    sec-butyl acetate 1574.82
    tert-butyl acetate 2286.72
    decalin 300.29
    glycerin 798.07
    diglyme 2637.0
    acrylic acid 1164.43
    isopropyl myristate 681.09
    n-butyric acid 2864.84
    acetyl acetate 1930.98
    di(2-ethylhexyl) phthalate 565.87
    ethyl propionate 1441.7
    nitromethane 2743.04
    1,2-diethoxyethane 1634.34
    benzonitrile 2127.04
    trioctyl phosphate 422.38
    1-bromopropane 1811.51
    gamma-valerolactone 3838.64
    n-decanol 578.61
    triethyl phosphate 502.97
    4-methyl-2-pentanol 1341.81
    propionitrile 2003.58
    vinylene carbonate 2221.34
    1,1,2-trichlorotrifluoroethane 2035.32
    DMS 1322.4
    cumene 840.66
    2-octanol 841.82
    2-hexanone 1551.87
    octyl acetate 829.37
    limonene 720.2
    1,2-dimethoxyethane 3138.9
    ethyl orthosilicate 537.29
    tributyl phosphate 537.86
    diacetone alcohol 1680.8
    N,N-dimethylaniline 1046.31
    acrylonitrile 2034.79
    aniline 1686.13
    1,3-propanediol 1816.45
    bromobenzene 2331.59
    dibromomethane 2907.74
    1,1,2,2-tetrachloroethane 4127.5
    2-methyl-cyclohexyl acetate 990.9
    tetrabutyl urea 563.81
    diisobutyl methanol 645.4
    2-phenylethanol 1601.77
    styrene 1284.85
    dioctyl adipate 732.34
    dimethyl sulfate 914.35
    ethyl butyrate 1389.6
    methyl lactate 814.64
    butyl lactate 950.08
    diethyl carbonate 915.35
    propanediol butyl ether 1234.37
    triethyl orthoformate 932.0
    p-tert-butyltoluene 602.07
    methyl 4-tert-butylbenzoate 1111.82
    morpholine 3787.7
    tert-butylamine 2136.88
    n-dodecanol 412.82
    dimethoxymethane 2208.54
    ethylene carbonate 2097.44
    cyrene 777.68
    2-ethoxyethyl acetate 1642.63
    2-ethylhexyl acetate 1832.75
    1,2,4-trichlorobenzene 1917.37
    4-methylpyridine 3544.09
    dibutyl ether 968.46
    2,6-dimethyl-4-heptanol 645.4
    DEF 2006.75
    dimethyl isosorbide 1526.07
    tetrachloroethylene 2927.29
    eugenol 1061.55
    triacetin 1140.93
    span 80 908.5
    1,4-butanediol 765.74
    1,1-dichloroethane 3593.54
    2-methyl-1-pentanol 1585.96
    methyl formate 1493.57
    2-methyl-1-butanol 2182.11
    n-decane 146.11
    butyronitrile 2578.06
    3,7-dimethyl-1-octanol 1037.79
    1-chlorooctane 581.74
    1-chlorotetradecane 230.5
    n-nonane 137.42
    undecane 105.37
    tert-butylcyclohexane 295.68
    cyclooctane 205.39
    cyclopentanol 1938.58
    tetrahydropyran 3635.94
    tert-amyl methyl ether 1775.62
    2,5,8-trioxanonane 1447.91
    1-hexene 958.22
    2-isopropoxyethanol 1398.14
    2,2,2-trifluoroethanol 1005.38
    methyl butyrate 1996.94

    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