Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester

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  • Identifiers

    CAS number
    113889-23-9

    Molecular formula
    C14H20O2

    SMILES
    CCCC(=O)OC1C=CC2C1C3CCC2C3

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fruity 87.92%
    Green 76.71%
    Woody 72.83%
    Herbal 65.12%
    Oily 41.68%
    Balsamic 41.68%
    Jasmin 40.59%
    Floral 39.86%
    Fresh 34.93%
    Sweet 31.68%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    279°C

    Flash point est.
    118.09 ˚C

  • Synonyms

    • 113889-23-9
    • Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester
    • DTXSID20894241
    • KLEHDRXJJZQKPQ-UHFFFAOYSA-N
    • 639-061-9
    • Nectarate

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2323.29
    methanol 2578.41
    isopropanol 2395.53
    water 2.52
    ethyl acetate 2256.43
    n-propanol 1781.91
    acetone 2705.42
    n-butanol 1898.39
    acetonitrile 1877.03
    DMF 1912.7
    toluene 1397.46
    isobutanol 1605.05
    1,4-dioxane 3909.28
    methyl acetate 1465.98
    THF 4204.62
    2-butanone 1741.47
    n-pentanol 976.23
    sec-butanol 1491.58
    n-hexane 130.66
    ethylene glycol 304.77
    NMP 1100.77
    cyclohexane 410.36
    DMSO 1453.41
    n-butyl acetate 1406.79
    n-octanol 398.17
    chloroform 6192.96
    n-propyl acetate 1052.27
    acetic acid 1856.45
    dichloromethane 4589.92
    cyclohexanone 2391.59
    propylene glycol 509.02
    isopropyl acetate 1776.67
    DMAc 1109.53
    2-ethoxyethanol 1239.42
    isopentanol 1834.25
    n-heptane 63.34
    ethyl formate 1162.74
    1,2-dichloroethane 2526.3
    n-hexanol 1134.74
    2-methoxyethanol 2274.22
    isobutyl acetate 798.96
    tetrachloromethane 701.04
    n-pentyl acetate 736.95
    transcutol 4658.62
    n-heptanol 400.63
    ethylbenzene 489.66
    MIBK 1322.92
    2-propoxyethanol 1721.89
    tert-butanol 1964.03
    MTBE 2066.66
    2-butoxyethanol 836.16
    propionic acid 1041.01
    o-xylene 575.68
    formic acid 555.0
    diethyl ether 2417.58
    m-xylene 833.36
    p-xylene 655.46
    chlorobenzene 1632.3
    dimethyl carbonate 643.39
    n-octane 34.88
    formamide 829.26
    cyclopentanone 2166.31
    2-pentanone 1865.12
    anisole 1031.88
    cyclopentyl methyl ether 1730.07
    gamma-butyrolactone 2122.64
    1-methoxy-2-propanol 1841.17
    pyridine 2567.5
    3-pentanone 1071.75
    furfural 1810.87
    n-dodecane 38.01
    diethylene glycol 1262.23
    diisopropyl ether 769.13
    tert-amyl alcohol 1159.72
    acetylacetone 1842.38
    n-hexadecane 45.04
    acetophenone 800.38
    methyl propionate 1211.78
    isopentyl acetate 1393.68
    trichloroethylene 4498.0
    n-nonanol 338.05
    cyclohexanol 1624.55
    benzyl alcohol 836.6
    2-ethylhexanol 523.0
    isooctanol 355.93
    dipropyl ether 552.13
    1,2-dichlorobenzene 1193.19
    ethyl lactate 412.09
    propylene carbonate 1404.43
    n-methylformamide 1103.87
    2-pentanol 1314.37
    n-pentane 178.53
    1-propoxy-2-propanol 1089.6
    1-methoxy-2-propyl acetate 1270.91
    2-(2-methoxypropoxy) propanol 760.32
    mesitylene 496.39
    ε-caprolactone 1874.42
    p-cymene 241.58
    epichlorohydrin 3012.55
    1,1,1-trichloroethane 2300.84
    2-aminoethanol 736.92
    morpholine-4-carbaldehyde 1773.04
    sulfolane 1516.67
    2,2,4-trimethylpentane 98.78
    2-methyltetrahydrofuran 2821.35
    n-hexyl acetate 1018.85
    isooctane 110.24
    2-(2-butoxyethoxy)ethanol 1185.27
    sec-butyl acetate 831.27
    tert-butyl acetate 1448.21
    decalin 147.61
    glycerin 682.38
    diglyme 2009.77
    acrylic acid 899.33
    isopropyl myristate 320.36
    n-butyric acid 2215.5
    acetyl acetate 1361.75
    di(2-ethylhexyl) phthalate 314.88
    ethyl propionate 815.88
    nitromethane 2244.01
    1,2-diethoxyethane 1596.26
    benzonitrile 1341.2
    trioctyl phosphate 210.59
    1-bromopropane 1703.1
    gamma-valerolactone 2633.57
    n-decanol 242.39
    triethyl phosphate 268.35
    4-methyl-2-pentanol 802.01
    propionitrile 1353.83
    vinylene carbonate 1409.6
    1,1,2-trichlorotrifluoroethane 1725.63
    DMS 809.79
    cumene 326.37
    2-octanol 288.38
    2-hexanone 1010.95
    octyl acetate 395.01
    limonene 338.03
    1,2-dimethoxyethane 2072.88
    ethyl orthosilicate 282.85
    tributyl phosphate 284.86
    diacetone alcohol 1180.99
    N,N-dimethylaniline 513.22
    acrylonitrile 1421.37
    aniline 1441.5
    1,3-propanediol 1389.49
    bromobenzene 1794.65
    dibromomethane 3083.63
    1,1,2,2-tetrachloroethane 3459.33
    2-methyl-cyclohexyl acetate 513.78
    tetrabutyl urea 313.62
    diisobutyl methanol 330.42
    2-phenylethanol 860.82
    styrene 722.75
    dioctyl adipate 407.8
    dimethyl sulfate 611.8
    ethyl butyrate 740.48
    methyl lactate 597.08
    butyl lactate 507.55
    diethyl carbonate 496.14
    propanediol butyl ether 803.9
    triethyl orthoformate 477.96
    p-tert-butyltoluene 233.12
    methyl 4-tert-butylbenzoate 543.59
    morpholine 3824.94
    tert-butylamine 1226.39
    n-dodecanol 185.82
    dimethoxymethane 1718.19
    ethylene carbonate 1355.79
    cyrene 533.64
    2-ethoxyethyl acetate 1064.83
    2-ethylhexyl acetate 912.54
    1,2,4-trichlorobenzene 1308.65
    4-methylpyridine 2526.12
    dibutyl ether 571.47
    2,6-dimethyl-4-heptanol 330.42
    DEF 1351.54
    dimethyl isosorbide 1001.08
    tetrachloroethylene 2150.97
    eugenol 602.53
    triacetin 748.6
    span 80 626.37
    1,4-butanediol 476.21
    1,1-dichloroethane 3161.88
    2-methyl-1-pentanol 957.26
    methyl formate 922.27
    2-methyl-1-butanol 1437.61
    n-decane 59.12
    butyronitrile 1860.82
    3,7-dimethyl-1-octanol 479.56
    1-chlorooctane 283.86
    1-chlorotetradecane 119.27
    n-nonane 54.14
    undecane 45.55
    tert-butylcyclohexane 125.59
    cyclooctane 115.71
    cyclopentanol 1377.87
    tetrahydropyran 3943.15
    tert-amyl methyl ether 939.43
    2,5,8-trioxanonane 1181.11
    1-hexene 556.73
    2-isopropoxyethanol 951.77
    2,2,2-trifluoroethanol 678.61
    methyl butyrate 1099.79

    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