Dihydroagathic acid

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  • Identifiers

    CAS number
    5956-15-0

    Molecular formula
    C20H32O4

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 45.81%
    Odorless 33.59%
    Animal 32.48%
    Dry 30.98%
    Balsamic 30.36%
    Amber 29.24%
    Spicy 24.78%
    Fatty 24.24%
    Cedar 23.33%
    Musk 22.14%

     

    Flavor
    Woody 36.96%
    Fruity 36.44%
    Odorless 28.73%
    Mild 26.18%
    Waxy 22.51%
    Tropical 21.78%
    Floral 21.7%
    Green 21.44%
    Sweet 21.42%
    Fatty 21.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.27 (neutral)

    Molecular weight
    336.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    467°C

    Flash point

    • 227.7 ˚C est.

  • Synonyms

    • Dihydroagathic acid
    • 5956-15-0
    • Labda-8(17)-ene-15,19-dioic acid
    • DTXSID10904202
    • RefChem:920198
    • DTXCID001333351
    • 5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
    • (1R,4Ar,5S,8aR)-5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
    • 5-Carboxydecahydro-beta,5,8a-trimethyl-2-methylene-1-naphthalenepentanoic acid (1S-(1alpha,4abeta,5alpha,8aalpha))-
    • 1-Naphthalenepentanoic acid, 5-carboxydecahydro-beta,5,8a-trimethyl-2-methylene-, (1S-(1alpha,4abeta,5alpha,8aalpha))-
    • (1R,4aR,5S,8aR)-5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid
    • 5956-15-0

  • Applications

    Dihydroagathic acid (CAS 5956-15-0) is primarily viewed as a chemical building block in organic synthesis with potential as a fragrance-related intermediate. In practical terms, its applications may include use as an intermediate for the synthesis of fragrance compounds used in perfumery and cosmetics; exploration as an odor-active ingredient or fixative in fragrance formulations; use as a structural motif or precursor in the development of specialty polymers and coatings; serving as a starting material or derivatization partner in industrial manufacturing and chemical synthesis; and possible involvement as a scaffold in pharmaceutical intermediate chemistry. The actual use depends on regional regulations, formulation considerations, and purification/stability constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 283.94
    methanol 361.64
    isopropanol 222.85
    water 0.13
    ethyl acetate 44.94
    n-propanol 211.98
    acetone 104.42
    n-butanol 140.01
    acetonitrile 25.14
    DMF 284.6
    toluene 45.46
    isobutanol 113.75
    1,4-dioxane 290.31
    methyl acetate 33.19
    THF 1051.31
    2-butanone 78.12
    n-pentanol 82.19
    sec-butanol 91.8
    n-hexane 0.91
    ethylene glycol 17.71
    NMP 110.74
    cyclohexane 1.64
    DMSO 232.48
    n-butyl acetate 41.08
    n-octanol 20.82
    chloroform 55.51
    n-propyl acetate 28.51
    acetic acid 53.97
    dichloromethane 43.98
    cyclohexanone 117.96
    propylene glycol 48.91
    isopropyl acetate 46.88
    DMAc 140.46
    2-ethoxyethanol 159.55
    isopentanol 97.36
    n-heptane 0.6
    ethyl formate 29.41
    1,2-dichloroethane 36.1
    n-hexanol 88.68
    2-methoxyethanol 322.22
    isobutyl acetate 24.79
    tetrachloromethane 6.6
    n-pentyl acetate 33.87
    transcutol 239.59
    n-heptanol 35.62
    ethylbenzene 14.34
    MIBK 61.98
    2-propoxyethanol 259.29
    tert-butanol 183.22
    MTBE 54.06
    2-butoxyethanol 98.48
    propionic acid 34.2
    o-xylene 19.15
    formic acid 33.85
    diethyl ether 56.72
    m-xylene 31.69
    p-xylene 16.03
    chlorobenzene 26.39
    dimethyl carbonate 23.27
    n-octane 0.4
    formamide 51.94
    cyclopentanone 196.42
    2-pentanone 80.43
    anisole 43.75
    cyclopentyl methyl ether 110.91
    gamma-butyrolactone 154.01
    1-methoxy-2-propanol 303.73
    pyridine 108.5
    3-pentanone 30.94
    furfural 96.55
    n-dodecane 0.27
    diethylene glycol 162.5
    diisopropyl ether 12.46
    tert-amyl alcohol 72.95
    acetylacetone 84.59
    n-hexadecane 0.32
    acetophenone 36.68
    methyl propionate 39.9
    isopentyl acetate 45.85
    trichloroethylene 65.55
    n-nonanol 20.17
    cyclohexanol 68.06
    benzyl alcohol 58.07
    2-ethylhexanol 24.65
    isooctanol 26.59
    dipropyl ether 18.43
    1,2-dichlorobenzene 20.53
    ethyl lactate 25.75
    propylene carbonate 49.47
    n-methylformamide 118.62
    2-pentanol 59.88
    n-pentane 1.17
    1-propoxy-2-propanol 144.5
    1-methoxy-2-propyl acetate 88.43
    2-(2-methoxypropoxy) propanol 66.57
    mesitylene 15.4
    ε-caprolactone 85.5
    p-cymene 8.64
    epichlorohydrin 219.15
    1,1,1-trichloroethane 20.72
    2-aminoethanol 93.31
    morpholine-4-carbaldehyde 172.72
    sulfolane 151.14
    2,2,4-trimethylpentane 0.83
    2-methyltetrahydrofuran 192.25
    n-hexyl acetate 37.88
    isooctane 1.16
    2-(2-butoxyethoxy)ethanol 110.35
    sec-butyl acetate 24.01
    tert-butyl acetate 58.06
    decalin 1.19
    glycerin 68.1
    diglyme 158.27
    acrylic acid 25.96
    isopropyl myristate 11.7
    n-butyric acid 67.73
    acetyl acetate 22.52
    di(2-ethylhexyl) phthalate 20.97
    ethyl propionate 23.59
    nitromethane 67.85
    1,2-diethoxyethane 62.27
    benzonitrile 35.29
    trioctyl phosphate 14.28
    1-bromopropane 19.63
    gamma-valerolactone 264.55
    n-decanol 12.69
    triethyl phosphate 12.88
    4-methyl-2-pentanol 40.1
    propionitrile 30.94
    vinylene carbonate 40.42
    1,1,2-trichlorotrifluoroethane 77.37
    DMS 24.53
    cumene 9.7
    2-octanol 18.77
    2-hexanone 39.46
    octyl acetate 17.42
    limonene 9.99
    1,2-dimethoxyethane 190.3
    ethyl orthosilicate 13.94
    tributyl phosphate 13.3
    diacetone alcohol 109.73
    N,N-dimethylaniline 29.55
    acrylonitrile 36.04
    aniline 64.27
    1,3-propanediol 167.37
    bromobenzene 21.18
    dibromomethane 26.48
    1,1,2,2-tetrachloroethane 54.66
    2-methyl-cyclohexyl acetate 27.41
    tetrabutyl urea 21.26
    diisobutyl methanol 15.35
    2-phenylethanol 68.71
    styrene 15.07
    dioctyl adipate 19.87
    dimethyl sulfate 35.58
    ethyl butyrate 23.18
    methyl lactate 42.8
    butyl lactate 40.46
    diethyl carbonate 12.63
    propanediol butyl ether 77.6
    triethyl orthoformate 20.9
    p-tert-butyltoluene 9.04
    methyl 4-tert-butylbenzoate 47.13
    morpholine 445.76
    tert-butylamine 51.68
    n-dodecanol 7.41
    dimethoxymethane 276.76
    ethylene carbonate 37.21
    cyrene 69.81
    2-ethoxyethyl acetate 57.93
    2-ethylhexyl acetate 28.31
    1,2,4-trichlorobenzene 25.53
    4-methylpyridine 101.72
    dibutyl ether 11.71
    2,6-dimethyl-4-heptanol 15.35
    DEF 56.82
    dimethyl isosorbide 117.03
    tetrachloroethylene 31.92
    eugenol 53.7
    triacetin 33.5
    span 80 55.71
    1,4-butanediol 54.78
    1,1-dichloroethane 29.68
    2-methyl-1-pentanol 55.75
    methyl formate 62.05
    2-methyl-1-butanol 69.34
    n-decane 0.58
    butyronitrile 44.02
    3,7-dimethyl-1-octanol 20.84
    1-chlorooctane 4.79
    1-chlorotetradecane 1.45
    n-nonane 0.49
    undecane 0.38
    tert-butylcyclohexane 1.16
    cyclooctane 0.59
    cyclopentanol 111.61
    tetrahydropyran 200.74
    tert-amyl methyl ether 30.89
    2,5,8-trioxanonane 101.2
    1-hexene 7.03
    2-isopropoxyethanol 98.82
    2,2,2-trifluoroethanol 14.34
    methyl butyrate 32.66

    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