5-((1S)-1-((1S,4aS,6R,8aS)-Decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde

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  • Identifiers

    CAS number
    179388-53-5

    Molecular formula
    C28H40O6

    SMILES
    CC(C)C[C@@H]([C@@H]1CCC(=C)[C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 54.49%
    Spicy 38.31%
    Odorless 33.82%
    Herbal 31.67%
    Dry 29.29%
    Balsamic 29.08%
    Fresh 28.21%
    Amber 26.16%
    Sweet 24.69%
    Mint 24.46%

     

    Flavor
    Bitter 62.14%
    Woody 30.71%
    Herbal 27.92%
    Mild 21.81%
    Cedarleaf 21.57%
    Odorless 21.56%
    Heather 20.01%
    Broom 19.68%
    Lovage 19.58%
    Sandalwood 19.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.0

    pKa est.
    9.2 (weak base)

    Molecular weight
    472.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    747°C

    Flash point

    • 218.17 ˚C est.

  • Synonyms

    • Macrocarpal H
    • 179388-53-5
    • 1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
    • 3V5VQV46B4
    • 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
    • 5-[(1S)-1-[(1S,4aS,6R,8aS)-Decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde
    • 1,3-Benzenedicarboxaldehyde, 5-((1S)-1-((1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-
    • 5-((1S)-1-((1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
    • 5-((1S)-1-((1S,4aS,6R,8aS)-Decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde
    • RefChem:913038
    • CHEMBL518509
    • orb1682176
    • SCHEMBL30426500
    • CHEBI:175710
    • HY-N3341
    • MFCD20261027
    • AKOS032948191
    • DA-55163
    • FS-10496
    • CS-0023942
    • 1,3-Benzenedicarboxaldehyde, 5-[1-[decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-, [1S-[1(R*),4a,6,8a]]-; 5-[(1S)-1-[(1S,4aS,6R,8aS)-Decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde
    • 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(1-hydroxy-1-methyl-ethyl)-8a-methyl-4-methylene-decalin-1-yl]-3-methyl-butyl]-2,4,6-trihydroxy-benzene-1,3-dicarbaldehyde
    • 179388-53-5

  • Applications

    Chemical name: 5-((1S)-1-((1S,4aS,6R,8aS)-Decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde; CAS number: 179388-53-5 is used primarily as an advanced intermediate in organic synthesis, with typical applications as a building block for fragrance and dye chemistries, a reactive component in coatings and inks, and a stabilizer or antioxidant additive in polymer formulations; it may also serve as a pharmaceutical synthesis intermediate in R&D and can function as a crosslinking/functionalization agent in polymer systems due to its multi-hydroxy and dialdehyde functionality.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 28.11
    methanol 58.23
    isopropanol 12.9
    water 0.04
    ethyl acetate 20.06
    n-propanol 23.45
    acetone 37.78
    n-butanol 13.21
    acetonitrile 9.65
    DMF 229.34
    toluene 6.71
    isobutanol 11.34
    1,4-dioxane 57.95
    methyl acetate 21.0
    THF 247.99
    2-butanone 29.56
    n-pentanol 13.17
    sec-butanol 8.86
    n-hexane 0.21
    ethylene glycol 10.74
    NMP 207.84
    cyclohexane 0.25
    DMSO 161.09
    n-butyl acetate 16.57
    n-octanol 4.45
    chloroform 26.38
    n-propyl acetate 16.53
    acetic acid 73.62
    dichloromethane 21.51
    cyclohexanone 45.03
    propylene glycol 38.03
    isopropyl acetate 16.67
    DMAc 157.85
    2-ethoxyethanol 64.91
    isopentanol 9.86
    n-heptane 0.21
    ethyl formate 15.01
    1,2-dichloroethane 14.58
    n-hexanol 10.13
    2-methoxyethanol 149.14
    isobutyl acetate 11.85
    tetrachloromethane 2.59
    n-pentyl acetate 15.2
    transcutol 153.39
    n-heptanol 7.21
    ethylbenzene 3.11
    MIBK 17.26
    2-propoxyethanol 101.59
    tert-butanol 12.34
    MTBE 6.7
    2-butoxyethanol 43.65
    propionic acid 29.21
    o-xylene 3.74
    formic acid 38.84
    diethyl ether 7.36
    m-xylene 5.36
    p-xylene 3.98
    chlorobenzene 8.7
    dimethyl carbonate 33.02
    n-octane 0.1
    formamide 47.54
    cyclopentanone 124.42
    2-pentanone 23.39
    anisole 14.97
    cyclopentyl methyl ether 31.91
    gamma-butyrolactone 156.84
    1-methoxy-2-propanol 130.46
    pyridine 41.81
    3-pentanone 14.46
    furfural 87.04
    n-dodecane 0.06
    diethylene glycol 78.18
    diisopropyl ether 1.98
    tert-amyl alcohol 8.84
    acetylacetone 57.76
    n-hexadecane 0.08
    acetophenone 21.87
    methyl propionate 32.44
    isopentyl acetate 16.84
    trichloroethylene 46.61
    n-nonanol 4.45
    cyclohexanol 8.46
    benzyl alcohol 21.0
    2-ethylhexanol 4.79
    isooctanol 5.85
    dipropyl ether 6.65
    1,2-dichlorobenzene 9.4
    ethyl lactate 23.19
    propylene carbonate 54.11
    n-methylformamide 79.67
    2-pentanol 5.91
    n-pentane 0.18
    1-propoxy-2-propanol 62.0
    1-methoxy-2-propyl acetate 54.49
    2-(2-methoxypropoxy) propanol 43.49
    mesitylene 2.77
    ε-caprolactone 50.24
    p-cymene 2.58
    epichlorohydrin 134.24
    1,1,1-trichloroethane 11.25
    2-aminoethanol 37.49
    morpholine-4-carbaldehyde 188.05
    sulfolane 249.28
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 45.23
    n-hexyl acetate 16.49
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 59.91
    sec-butyl acetate 10.78
    tert-butyl acetate 23.59
    decalin 0.29
    glycerin 69.82
    diglyme 102.15
    acrylic acid 36.14
    isopropyl myristate 4.26
    n-butyric acid 33.51
    acetyl acetate 19.75
    di(2-ethylhexyl) phthalate 11.5
    ethyl propionate 14.48
    nitromethane 109.81
    1,2-diethoxyethane 21.7
    benzonitrile 13.14
    trioctyl phosphate 6.57
    1-bromopropane 4.3
    gamma-valerolactone 216.1
    n-decanol 2.59
    triethyl phosphate 9.75
    4-methyl-2-pentanol 5.09
    propionitrile 10.0
    vinylene carbonate 45.14
    1,1,2-trichlorotrifluoroethane 116.46
    DMS 24.48
    cumene 2.33
    2-octanol 3.23
    2-hexanone 16.02
    octyl acetate 7.03
    limonene 3.22
    1,2-dimethoxyethane 68.84
    ethyl orthosilicate 8.78
    tributyl phosphate 7.33
    diacetone alcohol 53.79
    N,N-dimethylaniline 12.03
    acrylonitrile 18.86
    aniline 14.9
    1,3-propanediol 44.04
    bromobenzene 7.49
    dibromomethane 9.13
    1,1,2,2-tetrachloroethane 36.06
    2-methyl-cyclohexyl acetate 15.88
    tetrabutyl urea 9.97
    diisobutyl methanol 3.6
    2-phenylethanol 22.42
    styrene 3.44
    dioctyl adipate 11.46
    dimethyl sulfate 76.91
    ethyl butyrate 12.89
    methyl lactate 56.16
    butyl lactate 26.61
    diethyl carbonate 8.75
    propanediol butyl ether 51.14
    triethyl orthoformate 13.22
    p-tert-butyltoluene 2.9
    methyl 4-tert-butylbenzoate 31.47
    morpholine 97.53
    tert-butylamine 3.05
    n-dodecanol 1.48
    dimethoxymethane 134.8
    ethylene carbonate 33.35
    cyrene 67.93
    2-ethoxyethyl acetate 36.03
    2-ethylhexyl acetate 11.77
    1,2,4-trichlorobenzene 15.99
    4-methylpyridine 29.55
    dibutyl ether 3.34
    2,6-dimethyl-4-heptanol 3.6
    DEF 33.88
    dimethyl isosorbide 100.68
    tetrachloroethylene 19.55
    eugenol 34.03
    triacetin 36.12
    span 80 35.71
    1,4-butanediol 16.52
    1,1-dichloroethane 10.0
    2-methyl-1-pentanol 8.74
    methyl formate 53.93
    2-methyl-1-butanol 9.48
    n-decane 0.14
    butyronitrile 8.36
    3,7-dimethyl-1-octanol 4.6
    1-chlorooctane 1.22
    1-chlorotetradecane 0.34
    n-nonane 0.12
    undecane 0.09
    tert-butylcyclohexane 0.28
    cyclooctane 0.13
    cyclopentanol 20.51
    tetrahydropyran 25.45
    tert-amyl methyl ether 6.21
    2,5,8-trioxanonane 63.39
    1-hexene 1.26
    2-isopropoxyethanol 34.8
    2,2,2-trifluoroethanol 21.75
    methyl butyrate 19.34

    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