(1R,4aR,5S,8aR)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    33123-07-8

    Molecular formula
    C20H30O4

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.66%
    Dry 37.67%
    Spicy 31.62%
    Balsamic 31.42%
    Amber 31.26%
    Green 29.18%
    Cedar 28.0%
    Sweet 27.58%
    Animal 27.47%
    Citrus 27.41%

     

    Flavor
    Woody 40.21%
    Odorless 23.78%
    Floral 22.78%
    Fruity 22.61%
    Sweet 22.03%
    Herbal 20.97%
    Mild 20.84%
    Sandalwood 20.33%
    Heather 20.3%
    Spicy 20.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    6.35 (neutral)

    Molecular weight
    334.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    485°C

    Flash point

    • 229.29 ˚C est.

  • Synonyms

    • DTXSID601105154
    • (1R,4aR,5S,8aR)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
    • 33123-07-8
    • 33123-07-8

  • Applications

    For CAS 33123-07-8, the compound (1R,4aR,5S,8aR)-5-[(3E)-4-Carboxy-3-methyl-3-buten-1-yl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid is primarily used as a chiral building block and synthetic intermediate in pharmaceutical development; it may also serve as an intermediate for agrochemical lead compounds. In cosmetics and personal care, it may be used as a specialty fragrance-related fragment or as a chiral scaffold for active ingredients. In polymer and plastics chemistry, the carboxyl group and rigid ring system support its use as a precursor for high-performance polymers or as a modifying component in specialty resins. In coatings and inks, the molecule can function as a resin modifier or crosslinking/curing agent through esterification or salt formation. Overall, its use is typically at the research and development stage and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 201.45
    methanol 274.82
    isopropanol 146.21
    water 0.07
    ethyl acetate 34.84
    n-propanol 171.68
    acetone 67.68
    n-butanol 109.13
    acetonitrile 17.0
    DMF 257.99
    toluene 36.31
    isobutanol 81.97
    1,4-dioxane 195.67
    methyl acetate 26.87
    THF 854.23
    2-butanone 66.77
    n-pentanol 60.13
    sec-butanol 67.11
    n-hexane 0.64
    ethylene glycol 10.43
    NMP 93.07
    cyclohexane 0.99
    DMSO 164.57
    n-butyl acetate 30.06
    n-octanol 12.15
    chloroform 47.28
    n-propyl acetate 20.44
    acetic acid 33.89
    dichloromethane 36.54
    cyclohexanone 93.04
    propylene glycol 31.13
    isopropyl acetate 32.44
    DMAc 122.76
    2-ethoxyethanol 124.47
    isopentanol 71.74
    n-heptane 0.41
    ethyl formate 21.76
    1,2-dichloroethane 28.56
    n-hexanol 66.23
    2-methoxyethanol 275.73
    isobutyl acetate 16.33
    tetrachloromethane 4.97
    n-pentyl acetate 23.96
    transcutol 174.32
    n-heptanol 24.63
    ethylbenzene 10.55
    MIBK 45.02
    2-propoxyethanol 212.53
    tert-butanol 116.47
    MTBE 38.21
    2-butoxyethanol 75.63
    propionic acid 24.82
    o-xylene 13.99
    formic acid 25.01
    diethyl ether 41.89
    m-xylene 23.83
    p-xylene 11.12
    chlorobenzene 20.18
    dimethyl carbonate 19.49
    n-octane 0.25
    formamide 40.4
    cyclopentanone 161.77
    2-pentanone 64.3
    anisole 33.92
    cyclopentyl methyl ether 89.73
    gamma-butyrolactone 121.88
    1-methoxy-2-propanol 249.62
    pyridine 90.41
    3-pentanone 25.89
    furfural 75.63
    n-dodecane 0.16
    diethylene glycol 120.59
    diisopropyl ether 8.08
    tert-amyl alcohol 54.72
    acetylacetone 57.09
    n-hexadecane 0.19
    acetophenone 28.01
    methyl propionate 35.62
    isopentyl acetate 33.32
    trichloroethylene 56.28
    n-nonanol 12.45
    cyclohexanol 47.18
    benzyl alcohol 43.9
    2-ethylhexanol 17.63
    isooctanol 18.15
    dipropyl ether 13.57
    1,2-dichlorobenzene 15.39
    ethyl lactate 18.91
    propylene carbonate 35.62
    n-methylformamide 101.87
    2-pentanol 43.55
    n-pentane 0.8
    1-propoxy-2-propanol 112.66
    1-methoxy-2-propyl acetate 65.87
    2-(2-methoxypropoxy) propanol 49.31
    mesitylene 10.53
    ε-caprolactone 65.36
    p-cymene 6.12
    epichlorohydrin 192.07
    1,1,1-trichloroethane 15.75
    2-aminoethanol 65.01
    morpholine-4-carbaldehyde 136.42
    sulfolane 117.28
    2,2,4-trimethylpentane 0.57
    2-methyltetrahydrofuran 157.21
    n-hexyl acetate 25.96
    isooctane 0.75
    2-(2-butoxyethoxy)ethanol 81.11
    sec-butyl acetate 17.11
    tert-butyl acetate 41.99
    decalin 0.77
    glycerin 45.57
    diglyme 121.71
    acrylic acid 18.1
    isopropyl myristate 7.79
    n-butyric acid 50.77
    acetyl acetate 14.88
    di(2-ethylhexyl) phthalate 14.49
    ethyl propionate 18.69
    nitromethane 48.0
    1,2-diethoxyethane 44.66
    benzonitrile 24.63
    trioctyl phosphate 9.53
    1-bromopropane 16.74
    gamma-valerolactone 214.98
    n-decanol 7.92
    triethyl phosphate 9.73
    4-methyl-2-pentanol 27.63
    propionitrile 25.26
    vinylene carbonate 29.93
    1,1,2-trichlorotrifluoroethane 61.41
    DMS 17.62
    cumene 6.71
    2-octanol 12.22
    2-hexanone 30.33
    octyl acetate 11.9
    limonene 7.11
    1,2-dimethoxyethane 150.51
    ethyl orthosilicate 10.5
    tributyl phosphate 9.24
    diacetone alcohol 85.16
    N,N-dimethylaniline 22.74
    acrylonitrile 29.17
    aniline 51.72
    1,3-propanediol 125.27
    bromobenzene 16.16
    dibromomethane 21.83
    1,1,2,2-tetrachloroethane 45.25
    2-methyl-cyclohexyl acetate 20.45
    tetrabutyl urea 15.51
    diisobutyl methanol 10.34
    2-phenylethanol 52.24
    styrene 10.75
    dioctyl adipate 13.76
    dimethyl sulfate 28.64
    ethyl butyrate 17.24
    methyl lactate 34.09
    butyl lactate 29.13
    diethyl carbonate 9.3
    propanediol butyl ether 53.15
    triethyl orthoformate 15.47
    p-tert-butyltoluene 6.27
    methyl 4-tert-butylbenzoate 34.76
    morpholine 348.74
    tert-butylamine 32.42
    n-dodecanol 4.58
    dimethoxymethane 241.16
    ethylene carbonate 26.7
    cyrene 54.34
    2-ethoxyethyl acetate 42.95
    2-ethylhexyl acetate 20.47
    1,2,4-trichlorobenzene 19.72
    4-methylpyridine 85.7
    dibutyl ether 7.56
    2,6-dimethyl-4-heptanol 10.34
    DEF 47.34
    dimethyl isosorbide 91.3
    tetrachloroethylene 25.47
    eugenol 42.1
    triacetin 22.86
    span 80 38.33
    1,4-butanediol 34.82
    1,1-dichloroethane 23.98
    2-methyl-1-pentanol 40.87
    methyl formate 51.41
    2-methyl-1-butanol 54.32
    n-decane 0.34
    butyronitrile 33.7
    3,7-dimethyl-1-octanol 13.38
    1-chlorooctane 2.94
    1-chlorotetradecane 0.91
    n-nonane 0.28
    undecane 0.22
    tert-butylcyclohexane 0.76
    cyclooctane 0.37
    cyclopentanol 78.54
    tetrahydropyran 154.52
    tert-amyl methyl ether 23.32
    2,5,8-trioxanonane 76.0
    1-hexene 5.09
    2-isopropoxyethanol 72.64
    2,2,2-trifluoroethanol 9.2
    methyl butyrate 25.64

    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