2-Butenoic acid, 2-methyl-, (1R,2R,8aR)-1,2,3,4,6,8a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2Z)-

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  • Identifiers

    CAS number
    19887-90-2

    Molecular formula
    C20H28O4

    SMILES
    C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C[C@@]2([C@H]1C)C)C(C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 57.11%
    Fruity 52.22%
    Floral 51.06%
    Sweet 37.03%
    Mint 35.24%
    Herbal 33.35%
    Berry 33.2%
    Dry 30.59%
    Tobacco 28.91%
    Fresh 28.4%

     

    Flavor
    Bitter 60.7%
    Minty 22.46%
    Heather 20.57%
    Broom 20.51%
    Cedarleaf 20.45%
    Basil 20.32%
    Ripe apricot 20.26%
    Genet 20.25%
    Red fruit 20.08%
    Leaves 20.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    6.94 (neutral)

    Molecular weight
    332.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    435°C

    Flash point

    • 172.64 ˚C est.

  • Synonyms

    • 19887-90-2
    • 2-Butenoic acid, 2-methyl-, (1R,2R,8aR)-1,2,3,4,6,8a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2Z)-
    • ((1R,2R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl) (Z)-2-methylbut-2-enoate
    • [(1R,2R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
    • RefChem:85986
    • DTXSID001101392
    • 19887-90-2

  • Applications

    2-Butenoic acid, 2-methyl-, (1R,2R,8aR)-1,2,3,4,6,8a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2Z)-, CAS 19887-90-2 is a specialty ester that is typically considered for use as a fragrance ingredient and fixative in perfumery and cosmetic formulations; it may also be used as an intermediate in aroma-chemical synthesis, and potentially employed in household products as an odorant additive, in coatings and inks as a fragrance additive, and in polymers/plastics as a specialty ester modifier. Use is formulation-dependent and subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 34.58
    methanol 31.54
    isopropanol 39.35
    water 0.03
    ethyl acetate 42.44
    n-propanol 47.2
    acetone 56.0
    n-butanol 45.23
    acetonitrile 21.62
    DMF 145.4
    toluene 102.33
    isobutanol 39.64
    1,4-dioxane 158.0
    methyl acetate 48.76
    THF 263.67
    2-butanone 85.91
    n-pentanol 49.95
    sec-butanol 48.03
    n-hexane 3.14
    ethylene glycol 2.54
    NMP 127.9
    cyclohexane 6.76
    DMSO 79.4
    n-butyl acetate 52.7
    n-octanol 28.21
    chloroform 236.11
    n-propyl acetate 43.38
    acetic acid 27.28
    dichloromethane 147.96
    cyclohexanone 131.33
    propylene glycol 7.93
    isopropyl acetate 36.03
    DMAc 169.5
    2-ethoxyethanol 58.33
    isopentanol 42.67
    n-heptane 1.54
    ethyl formate 22.87
    1,2-dichloroethane 82.72
    n-hexanol 62.94
    2-methoxyethanol 59.76
    isobutyl acetate 36.8
    tetrachloromethane 21.03
    n-pentyl acetate 48.82
    transcutol 109.3
    n-heptanol 35.2
    ethylbenzene 45.97
    MIBK 43.52
    2-propoxyethanol 104.09
    tert-butanol 46.63
    MTBE 38.38
    2-butoxyethanol 63.47
    propionic acid 25.49
    o-xylene 49.07
    formic acid 8.64
    diethyl ether 44.88
    m-xylene 47.77
    p-xylene 61.81
    chlorobenzene 79.3
    dimethyl carbonate 25.02
    n-octane 1.2
    formamide 15.46
    cyclopentanone 134.12
    2-pentanone 58.7
    anisole 71.27
    cyclopentyl methyl ether 75.98
    gamma-butyrolactone 102.73
    1-methoxy-2-propanol 69.49
    pyridine 148.33
    3-pentanone 53.53
    furfural 88.47
    n-dodecane 1.21
    diethylene glycol 47.52
    diisopropyl ether 13.52
    tert-amyl alcohol 47.23
    acetylacetone 56.45
    n-hexadecane 1.51
    acetophenone 69.46
    methyl propionate 46.31
    isopentyl acetate 54.53
    trichloroethylene 181.12
    n-nonanol 29.73
    cyclohexanol 54.0
    benzyl alcohol 67.97
    2-ethylhexanol 33.91
    isooctanol 28.5
    dipropyl ether 24.7
    1,2-dichlorobenzene 66.45
    ethyl lactate 27.21
    propylene carbonate 52.22
    n-methylformamide 33.42
    2-pentanol 35.23
    n-pentane 2.56
    1-propoxy-2-propanol 68.66
    1-methoxy-2-propyl acetate 64.32
    2-(2-methoxypropoxy) propanol 61.23
    mesitylene 24.46
    ε-caprolactone 100.51
    p-cymene 21.33
    epichlorohydrin 147.28
    1,1,1-trichloroethane 81.24
    2-aminoethanol 11.22
    morpholine-4-carbaldehyde 147.65
    sulfolane 114.81
    2,2,4-trimethylpentane 2.6
    2-methyltetrahydrofuran 123.7
    n-hexyl acetate 62.43
    isooctane 1.83
    2-(2-butoxyethoxy)ethanol 72.05
    sec-butyl acetate 36.22
    tert-butyl acetate 42.13
    decalin 6.05
    glycerin 12.19
    diglyme 111.23
    acrylic acid 20.89
    isopropyl myristate 24.76
    n-butyric acid 37.58
    acetyl acetate 30.41
    di(2-ethylhexyl) phthalate 34.74
    ethyl propionate 38.27
    nitromethane 48.76
    1,2-diethoxyethane 53.04
    benzonitrile 63.39
    trioctyl phosphate 22.73
    1-bromopropane 58.11
    gamma-valerolactone 164.7
    n-decanol 20.58
    triethyl phosphate 26.06
    4-methyl-2-pentanol 24.15
    propionitrile 36.58
    vinylene carbonate 52.39
    1,1,2-trichlorotrifluoroethane 79.09
    DMS 48.33
    cumene 27.46
    2-octanol 23.6
    2-hexanone 60.23
    octyl acetate 33.34
    limonene 23.59
    1,2-dimethoxyethane 106.79
    ethyl orthosilicate 27.03
    tributyl phosphate 24.7
    diacetone alcohol 57.91
    N,N-dimethylaniline 54.54
    acrylonitrile 37.77
    aniline 74.57
    1,3-propanediol 22.6
    bromobenzene 83.4
    dibromomethane 97.12
    1,1,2,2-tetrachloroethane 158.03
    2-methyl-cyclohexyl acetate 47.94
    tetrabutyl urea 37.3
    diisobutyl methanol 17.65
    2-phenylethanol 74.71
    styrene 50.35
    dioctyl adipate 37.53
    dimethyl sulfate 40.67
    ethyl butyrate 36.07
    methyl lactate 25.8
    butyl lactate 39.47
    diethyl carbonate 25.1
    propanediol butyl ether 46.8
    triethyl orthoformate 33.66
    p-tert-butyltoluene 19.3
    methyl 4-tert-butylbenzoate 61.93
    morpholine 181.11
    tert-butylamine 25.21
    n-dodecanol 14.33
    dimethoxymethane 86.47
    ethylene carbonate 43.89
    cyrene 73.39
    2-ethoxyethyl acetate 65.14
    2-ethylhexyl acetate 46.18
    1,2,4-trichlorobenzene 82.46
    4-methylpyridine 145.34
    dibutyl ether 24.34
    2,6-dimethyl-4-heptanol 17.65
    DEF 67.83
    dimethyl isosorbide 107.13
    tetrachloroethylene 85.53
    eugenol 63.98
    triacetin 54.72
    span 80 53.88
    1,4-butanediol 13.48
    1,1-dichloroethane 88.09
    2-methyl-1-pentanol 49.52
    methyl formate 25.47
    2-methyl-1-butanol 44.97
    n-decane 2.42
    butyronitrile 39.05
    3,7-dimethyl-1-octanol 27.36
    1-chlorooctane 16.39
    1-chlorotetradecane 6.1
    n-nonane 1.91
    undecane 1.65
    tert-butylcyclohexane 4.94
    cyclooctane 2.09
    cyclopentanol 48.93
    tetrahydropyran 142.89
    tert-amyl methyl ether 35.67
    2,5,8-trioxanonane 81.1
    1-hexene 19.97
    2-isopropoxyethanol 53.89
    2,2,2-trifluoroethanol 10.52
    methyl butyrate 49.47

    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