D8'-Merulinic acid A

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  • Identifiers

    CAS number
    69506-65-6

    Molecular formula
    C24H38O4

    SMILES
    CCCCCCCC/C=C/CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 54.93%
    Fatty 45.67%
    Odorless 36.86%
    Oily 33.01%
    Balsamic 30.02%
    Spicy 22.83%
    Woody 22.77%
    Animal 21.69%
    Milky 19.66%
    Savory 19.52%

     

    Flavor
    Mild 31.1%
    Bland 27.92%
    Faint 27.87%
    Odorless 27.3%
    Fatty 26.68%
    Waxy 26.3%
    Slightly waxy 22.44%
    Woody 21.22%
    Delicate 20.82%
    Bay oil 20.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.3

    pKa est.
    6.98 (neutral)

    Molecular weight
    390.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    500°C

    Melting point expt.

    • 116 - 117 °C

    Flash point

    • 240.3 ˚C est.

  • Synonyms

    • D8'-Merulinic acid A
    • 2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid
    • 2-(8-heptadecenyl)-4,6-dihydroxybenzoic acid
    • 69506-65-6
    • Merulinic acid A
    • SCHEMBL31672968
    • CHEBI:175125
    • 69506-65-6

  • Applications

    D8'-Merulinic acid A (CAS 69506-65-6) is an isotopically labeled acid commonly used as an internal standard in LC-MS/MS and GC-MS analyses to quantify merulinic acid and related compounds in pharmaceutical development, clinical research, and environmental testing. It can serve as a synthetic building block or reference material in organic synthesis and method development, enabling calibration and accurate quantitation. Additionally, the compound may be used as an intermediate in chemical synthesis to access more complex merulinic acid derivatives, supporting exploratory chemistry and formulation studies. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 408.36
    methanol 392.07
    isopropanol 283.35
    water 0.3
    ethyl acetate 179.76
    n-propanol 357.77
    acetone 667.78
    n-butanol 240.73
    acetonitrile 80.9
    DMF 1113.31
    toluene 66.33
    isobutanol 232.71
    1,4-dioxane 301.99
    methyl acetate 171.79
    THF 1757.19
    2-butanone 376.24
    n-pentanol 149.77
    sec-butanol 216.62
    n-hexane 7.55
    ethylene glycol 53.28
    NMP 1263.39
    cyclohexane 16.96
    DMSO 2398.1
    n-butyl acetate 125.94
    n-octanol 51.2
    chloroform 224.21
    n-propyl acetate 131.17
    acetic acid 293.2
    dichloromethane 276.07
    cyclohexanone 624.32
    propylene glycol 175.62
    isopropyl acetate 150.67
    DMAc 963.84
    2-ethoxyethanol 279.95
    isopentanol 184.71
    n-heptane 4.5
    ethyl formate 116.36
    1,2-dichloroethane 311.86
    n-hexanol 96.37
    2-methoxyethanol 656.59
    isobutyl acetate 97.84
    tetrachloromethane 50.35
    n-pentyl acetate 139.86
    transcutol 668.16
    n-heptanol 64.47
    ethylbenzene 31.06
    MIBK 202.28
    2-propoxyethanol 280.77
    tert-butanol 317.7
    MTBE 190.51
    2-butoxyethanol 184.01
    propionic acid 230.54
    o-xylene 47.15
    formic acid 105.33
    diethyl ether 135.52
    m-xylene 51.09
    p-xylene 41.04
    chlorobenzene 86.92
    dimethyl carbonate 125.78
    n-octane 2.78
    formamide 219.91
    cyclopentanone 1178.5
    2-pentanone 316.11
    anisole 87.99
    cyclopentyl methyl ether 402.25
    gamma-butyrolactone 952.71
    1-methoxy-2-propanol 593.19
    pyridine 269.17
    3-pentanone 202.13
    furfural 365.19
    n-dodecane 2.53
    diethylene glycol 162.08
    diisopropyl ether 41.51
    tert-amyl alcohol 236.35
    acetylacetone 375.36
    n-hexadecane 3.0
    acetophenone 116.82
    methyl propionate 238.85
    isopentyl acetate 129.09
    trichloroethylene 408.8
    n-nonanol 51.45
    cyclohexanol 242.83
    benzyl alcohol 108.67
    2-ethylhexanol 56.2
    isooctanol 59.58
    dipropyl ether 73.89
    1,2-dichlorobenzene 79.18
    ethyl lactate 99.86
    propylene carbonate 312.38
    n-methylformamide 406.72
    2-pentanol 132.59
    n-pentane 8.22
    1-propoxy-2-propanol 216.09
    1-methoxy-2-propyl acetate 208.87
    2-(2-methoxypropoxy) propanol 163.48
    mesitylene 32.27
    ε-caprolactone 473.13
    p-cymene 24.56
    epichlorohydrin 869.66
    1,1,1-trichloroethane 209.55
    2-aminoethanol 208.43
    morpholine-4-carbaldehyde 609.26
    sulfolane 1790.16
    2,2,4-trimethylpentane 8.01
    2-methyltetrahydrofuran 650.78
    n-hexyl acetate 158.03
    isooctane 5.85
    2-(2-butoxyethoxy)ethanol 235.13
    sec-butyl acetate 92.9
    tert-butyl acetate 216.62
    decalin 9.45
    glycerin 214.84
    diglyme 392.68
    acrylic acid 166.84
    isopropyl myristate 54.25
    n-butyric acid 336.36
    acetyl acetate 103.7
    di(2-ethylhexyl) phthalate 58.73
    ethyl propionate 109.48
    nitromethane 479.14
    1,2-diethoxyethane 162.71
    benzonitrile 80.11
    trioctyl phosphate 49.69
    1-bromopropane 122.37
    gamma-valerolactone 1058.51
    n-decanol 34.9
    triethyl phosphate 55.61
    4-methyl-2-pentanol 75.86
    propionitrile 93.18
    vinylene carbonate 194.33
    1,1,2-trichlorotrifluoroethane 483.52
    DMS 120.51
    cumene 24.22
    2-octanol 45.24
    2-hexanone 168.89
    octyl acetate 75.23
    limonene 43.83
    1,2-dimethoxyethane 337.32
    ethyl orthosilicate 55.61
    tributyl phosphate 58.75
    diacetone alcohol 357.64
    N,N-dimethylaniline 75.66
    acrylonitrile 113.5
    aniline 126.02
    1,3-propanediol 298.44
    bromobenzene 74.78
    dibromomethane 167.2
    1,1,2,2-tetrachloroethane 388.17
    2-methyl-cyclohexyl acetate 105.68
    tetrabutyl urea 90.17
    diisobutyl methanol 37.14
    2-phenylethanol 87.95
    styrene 35.29
    dioctyl adipate 99.33
    dimethyl sulfate 338.04
    ethyl butyrate 96.49
    methyl lactate 196.61
    butyl lactate 144.62
    diethyl carbonate 53.87
    propanediol butyl ether 184.01
    triethyl orthoformate 79.68
    p-tert-butyltoluene 26.22
    methyl 4-tert-butylbenzoate 159.57
    morpholine 633.77
    tert-butylamine 139.36
    n-dodecanol 24.66
    dimethoxymethane 551.24
    ethylene carbonate 184.54
    cyrene 203.68
    2-ethoxyethyl acetate 192.36
    2-ethylhexyl acetate 91.55
    1,2,4-trichlorobenzene 115.85
    4-methylpyridine 210.4
    dibutyl ether 59.55
    2,6-dimethyl-4-heptanol 37.14
    DEF 335.86
    dimethyl isosorbide 327.93
    tetrachloroethylene 229.39
    eugenol 130.74
    triacetin 175.52
    span 80 149.72
    1,4-butanediol 87.12
    1,1-dichloroethane 203.35
    2-methyl-1-pentanol 119.29
    methyl formate 221.35
    2-methyl-1-butanol 189.4
    n-decane 4.6
    butyronitrile 109.67
    3,7-dimethyl-1-octanol 55.97
    1-chlorooctane 29.57
    1-chlorotetradecane 10.54
    n-nonane 3.86
    undecane 3.27
    tert-butylcyclohexane 8.37
    cyclooctane 5.05
    cyclopentanol 396.36
    tetrahydropyran 439.29
    tert-amyl methyl ether 142.04
    2,5,8-trioxanonane 251.17
    1-hexene 31.78
    2-isopropoxyethanol 185.5
    2,2,2-trifluoroethanol 103.65
    methyl butyrate 159.62

    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