Macrocarpal B

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  • Identifiers

    CAS number
    142698-60-0

    Molecular formula
    C28H40O6

    SMILES
    CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 50.16%
    Odorless 42.0%
    Spicy 38.12%
    Balsamic 32.04%
    Herbal 30.0%
    Dry 27.59%
    Mint 27.05%
    Cooling 25.97%
    Amber 25.95%
    Fresh 24.88%

     

    Flavor
    Bitter 72.35%
    Woody 24.12%
    Odorless 23.89%
    Herbal 23.88%
    Cedarleaf 22.72%
    Bland 20.39%
    Heather 20.25%
    Mild 20.16%
    Broom 19.99%
    Lovage 19.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    8.22 (weak base)

    Molecular weight
    472.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    572°C

    Flash point

    • 166.29 ˚C est.

  • Synonyms

    • Macrocarpal B
    • 142698-60-0
    • DTXSID80162130
    • 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
    • 5-((1S)-1-((1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa(h)azulen-7-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
    • RefChem:154971
    • DTXCID7084621
    • 2,4,6-trihydroxy-5-{(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
    • SCHEMBL96058
    • CHEMBL396848
    • CHEBI:175704
    • 1H-Cycloprop[e]azulene, 1,3-benzenedicarboxaldehyde deriv.; 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-Decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde
    • HY-N3345
    • AKOS032948487
    • 5-((1S)-1-((11S,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo(6.3.0.0(2,4))undec-11-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
    • DA-65196
    • FS-10352
    • CS-0023948
    • 5-[(1S)-1-((11S,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo[6.3.0.0<2,4>]undec-11-yl)-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
    • 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methyl-butyl]-2,4,6-trihydroxy-benzene-1,3-dicarbaldehyde
    • 142698-60-0

  • Applications

    Macrocarpal B is regarded as a natural fragrance constituent and may be used in perfumery and flavor applications, serving as an aroma component in fragrances and food products. In cosmetics and personal care, it can be used as a fragrance ingredient or as an aroma stabilizer. In household products and cleaners, it may contribute fragrance and consumer appeal. In industrial manufacturing, Macrocarpal B may be evaluated as an intermediate or precursor in fragrance-related syntheses or natural product chemistry. Its use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 41.25
    methanol 44.56
    isopropanol 27.89
    water 0.06
    ethyl acetate 22.34
    n-propanol 34.83
    acetone 55.84
    n-butanol 21.97
    acetonitrile 17.97
    DMF 119.56
    toluene 4.99
    isobutanol 20.24
    1,4-dioxane 38.09
    methyl acetate 25.3
    THF 175.57
    2-butanone 41.6
    n-pentanol 20.29
    sec-butanol 18.14
    n-hexane 0.44
    ethylene glycol 18.09
    NMP 103.82
    cyclohexane 0.38
    DMSO 165.0
    n-butyl acetate 21.11
    n-octanol 8.08
    chloroform 35.6
    n-propyl acetate 19.46
    acetic acid 59.8
    dichloromethane 26.12
    cyclohexanone 48.59
    propylene glycol 39.4
    isopropyl acetate 20.64
    DMAc 106.29
    2-ethoxyethanol 52.19
    isopentanol 16.7
    n-heptane 0.43
    ethyl formate 18.4
    1,2-dichloroethane 18.56
    n-hexanol 18.86
    2-methoxyethanol 86.7
    isobutyl acetate 16.82
    tetrachloromethane 4.66
    n-pentyl acetate 21.7
    transcutol 56.22
    n-heptanol 13.04
    ethylbenzene 3.81
    MIBK 22.63
    2-propoxyethanol 75.21
    tert-butanol 23.84
    MTBE 12.57
    2-butoxyethanol 43.53
    propionic acid 32.02
    o-xylene 3.45
    formic acid 27.98
    diethyl ether 11.84
    m-xylene 4.43
    p-xylene 4.89
    chlorobenzene 8.65
    dimethyl carbonate 24.25
    n-octane 0.23
    formamide 38.28
    cyclopentanone 102.28
    2-pentanone 31.5
    anisole 14.61
    cyclopentyl methyl ether 24.31
    gamma-butyrolactone 104.0
    1-methoxy-2-propanol 87.55
    pyridine 31.18
    3-pentanone 19.92
    furfural 59.06
    n-dodecane 0.17
    diethylene glycol 66.42
    diisopropyl ether 3.53
    tert-amyl alcohol 16.9
    acetylacetone 48.09
    n-hexadecane 0.2
    acetophenone 22.2
    methyl propionate 28.54
    isopentyl acetate 22.03
    trichloroethylene 44.25
    n-nonanol 8.19
    cyclohexanol 11.61
    benzyl alcohol 21.03
    2-ethylhexanol 9.14
    isooctanol 10.74
    dipropyl ether 8.72
    1,2-dichlorobenzene 9.3
    ethyl lactate 24.86
    propylene carbonate 40.93
    n-methylformamide 56.11
    2-pentanol 11.59
    n-pentane 0.38
    1-propoxy-2-propanol 48.46
    1-methoxy-2-propyl acetate 43.56
    2-(2-methoxypropoxy) propanol 30.89
    mesitylene 2.59
    ε-caprolactone 44.37
    p-cymene 3.8
    epichlorohydrin 93.87
    1,1,1-trichloroethane 17.79
    2-aminoethanol 39.09
    morpholine-4-carbaldehyde 87.18
    sulfolane 156.47
    2,2,4-trimethylpentane 0.39
    2-methyltetrahydrofuran 41.51
    n-hexyl acetate 21.31
    isooctane 0.34
    2-(2-butoxyethoxy)ethanol 39.9
    sec-butyl acetate 13.72
    tert-butyl acetate 26.54
    decalin 0.5
    glycerin 58.55
    diglyme 52.45
    acrylic acid 35.96
    isopropyl myristate 6.71
    n-butyric acid 35.28
    acetyl acetate 19.49
    di(2-ethylhexyl) phthalate 13.46
    ethyl propionate 16.74
    nitromethane 79.87
    1,2-diethoxyethane 17.81
    benzonitrile 16.44
    trioctyl phosphate 9.67
    1-bromopropane 8.0
    gamma-valerolactone 129.76
    n-decanol 5.18
    triethyl phosphate 10.65
    4-methyl-2-pentanol 9.3
    propionitrile 18.18
    vinylene carbonate 34.64
    1,1,2-trichlorotrifluoroethane 82.46
    DMS 20.63
    cumene 3.16
    2-octanol 7.13
    2-hexanone 23.75
    octyl acetate 10.58
    limonene 4.7
    1,2-dimethoxyethane 51.6
    ethyl orthosilicate 9.65
    tributyl phosphate 9.13
    diacetone alcohol 49.59
    N,N-dimethylaniline 11.54
    acrylonitrile 26.62
    aniline 13.12
    1,3-propanediol 44.6
    bromobenzene 7.25
    dibromomethane 14.38
    1,1,2,2-tetrachloroethane 36.44
    2-methyl-cyclohexyl acetate 17.47
    tetrabutyl urea 13.3
    diisobutyl methanol 5.63
    2-phenylethanol 24.29
    styrene 4.2
    dioctyl adipate 12.53
    dimethyl sulfate 50.46
    ethyl butyrate 14.49
    methyl lactate 41.35
    butyl lactate 28.04
    diethyl carbonate 10.31
    propanediol butyl ether 39.9
    triethyl orthoformate 13.44
    p-tert-butyltoluene 3.85
    methyl 4-tert-butylbenzoate 28.49
    morpholine 60.97
    tert-butylamine 7.16
    n-dodecanol 3.2
    dimethoxymethane 71.11
    ethylene carbonate 28.0
    cyrene 56.52
    2-ethoxyethyl acetate 34.52
    2-ethylhexyl acetate 15.74
    1,2,4-trichlorobenzene 15.19
    4-methylpyridine 24.46
    dibutyl ether 4.84
    2,6-dimethyl-4-heptanol 5.63
    DEF 30.87
    dimethyl isosorbide 58.46
    tetrachloroethylene 20.12
    eugenol 32.0
    triacetin 28.68
    span 80 31.89
    1,4-butanediol 22.79
    1,1-dichloroethane 17.82
    2-methyl-1-pentanol 14.84
    methyl formate 37.0
    2-methyl-1-butanol 15.59
    n-decane 0.35
    butyronitrile 16.35
    3,7-dimethyl-1-octanol 7.61
    1-chlorooctane 2.53
    1-chlorotetradecane 0.81
    n-nonane 0.3
    undecane 0.24
    tert-butylcyclohexane 0.54
    cyclooctane 0.19
    cyclopentanol 24.79
    tetrahydropyran 24.7
    tert-amyl methyl ether 10.28
    2,5,8-trioxanonane 36.6
    1-hexene 2.44
    2-isopropoxyethanol 36.89
    2,2,2-trifluoroethanol 24.64
    methyl butyrate 22.13

    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