Apo-8'-carotenoic acid

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  • Identifiers

    CAS number
    1962-15-8

    Molecular formula
    C30H40O2

    SMILES
    CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.55%
    Sweet 50.85%
    Balsamic 48.96%
    Floral 41.04%
    Fruity 38.59%
    Oily 36.85%
    Tropical 32.55%
    Powdery 31.9%
    Berry 29.76%
    Sandalwood 28.15%

     

    Flavor
    Balsam 36.36%
    Balsamic 26.6%
    Oriental 25.61%
    Spicy 21.62%
    Diterpene 20.7%
    Low 20.57%
    Nitrile 20.08%
    Ocimene 19.76%
    Opoponax 19.71%
    Mouldy 19.7%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.4

    pKa est.
    7.71 (neutral)

    Molecular weight
    432.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    490°C

    Flash point

    • 264.79 ˚C est.

  • Synonyms

    • Apo-8'-carotenoic Acid
    • 1962-15-8
    • RefChem:113470
    • (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-Tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid
    • beta-apo-8'-Carotenoic acid
    • SCHEMBL2838567
    • 8'-Apo-beta,psi-carotenoic acid
    • DTXSID701364458
    • 1962-15-8

  • Applications

    Apo-8'-carotenoic acid (CAS 1962-15-8) is primarily used as an intermediate in the synthesis of carotenoid-derived aroma compounds and is often evaluated for fragrance applications as an odorant precursor. It may also function as a precursor for flavor compounds, contributing to fruit- or vegetable-note profiles in the flavor industry. The chemical serves as a building block in industrial manufacturing of carotenoid-derived specialty chemicals and is sometimes explored in cosmetics/personal care formulations as a fragrance component or as part of pigment/colorant systems. In research and development, it is used as a scaffold for apocarotenoid derivatives and related compounds, and may be evaluated in pharmaceutical/nutraceutical research contexts as an intermediate. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.21
    methanol 2.62
    isopropanol 0.67
    water 0.0
    ethyl acetate 3.53
    n-propanol 2.74
    acetone 1.81
    n-butanol 3.08
    acetonitrile 0.38
    DMF 5.72
    toluene 6.31
    isobutanol 1.38
    1,4-dioxane 8.53
    methyl acetate 2.32
    THF 32.8
    2-butanone 5.64
    n-pentanol 4.31
    sec-butanol 2.18
    n-hexane 1.15
    ethylene glycol 0.04
    NMP 14.7
    cyclohexane 0.67
    DMSO 2.77
    n-butyl acetate 6.29
    n-octanol 2.23
    chloroform 23.8
    n-propyl acetate 4.98
    acetic acid 1.21
    dichloromethane 18.1
    cyclohexanone 9.34
    propylene glycol 0.2
    isopropyl acetate 3.57
    DMAc 21.53
    2-ethoxyethanol 6.77
    isopentanol 2.66
    n-heptane 0.75
    ethyl formate 1.4
    1,2-dichloroethane 7.39
    n-hexanol 4.41
    2-methoxyethanol 3.8
    isobutyl acetate 4.37
    tetrachloromethane 2.45
    n-pentyl acetate 7.33
    transcutol 35.36
    n-heptanol 3.5
    ethylbenzene 5.72
    MIBK 4.47
    2-propoxyethanol 10.89
    tert-butanol 1.1
    MTBE 6.87
    2-butoxyethanol 9.57
    propionic acid 1.08
    o-xylene 4.02
    formic acid 0.43
    diethyl ether 6.29
    m-xylene 4.68
    p-xylene 4.64
    chlorobenzene 5.69
    dimethyl carbonate 1.45
    n-octane 0.32
    formamide 0.7
    cyclopentanone 9.13
    2-pentanone 4.63
    anisole 13.03
    cyclopentyl methyl ether 10.39
    gamma-butyrolactone 7.42
    1-methoxy-2-propanol 4.08
    pyridine 10.36
    3-pentanone 4.81
    furfural 7.2
    n-dodecane 0.15
    diethylene glycol 1.52
    diisopropyl ether 1.8
    tert-amyl alcohol 3.65
    acetylacetone 3.87
    n-hexadecane 0.17
    acetophenone 8.47
    methyl propionate 3.5
    isopentyl acetate 8.25
    trichloroethylene 18.49
    n-nonanol 2.95
    cyclohexanol 2.1
    benzyl alcohol 4.76
    2-ethylhexanol 3.92
    isooctanol 3.47
    dipropyl ether 7.3
    1,2-dichlorobenzene 6.59
    ethyl lactate 2.08
    propylene carbonate 3.98
    n-methylformamide 1.46
    2-pentanol 1.62
    n-pentane 0.59
    1-propoxy-2-propanol 8.05
    1-methoxy-2-propyl acetate 10.59
    2-(2-methoxypropoxy) propanol 13.1
    mesitylene 2.62
    ε-caprolactone 10.76
    p-cymene 3.04
    epichlorohydrin 16.99
    1,1,1-trichloroethane 5.59
    2-aminoethanol 0.34
    morpholine-4-carbaldehyde 12.46
    sulfolane 10.27
    2,2,4-trimethylpentane 0.94
    2-methyltetrahydrofuran 16.23
    n-hexyl acetate 7.92
    isooctane 0.45
    2-(2-butoxyethoxy)ethanol 14.08
    sec-butyl acetate 5.72
    tert-butyl acetate 6.99
    decalin 0.98
    glycerin 0.35
    diglyme 29.21
    acrylic acid 0.73
    isopropyl myristate 3.21
    n-butyric acid 2.8
    acetyl acetate 1.9
    di(2-ethylhexyl) phthalate 4.16
    ethyl propionate 5.21
    nitromethane 1.9
    1,2-diethoxyethane 13.67
    benzonitrile 2.15
    trioctyl phosphate 2.13
    1-bromopropane 7.69
    gamma-valerolactone 17.23
    n-decanol 1.77
    triethyl phosphate 4.64
    4-methyl-2-pentanol 1.73
    propionitrile 1.05
    vinylene carbonate 3.37
    1,1,2-trichlorotrifluoroethane 7.0
    DMS 3.62
    cumene 3.94
    2-octanol 2.01
    2-hexanone 7.51
    octyl acetate 3.95
    limonene 4.03
    1,2-dimethoxyethane 16.38
    ethyl orthosilicate 6.44
    tributyl phosphate 2.49
    diacetone alcohol 5.34
    N,N-dimethylaniline 11.22
    acrylonitrile 0.9
    aniline 3.53
    1,3-propanediol 0.86
    bromobenzene 7.19
    dibromomethane 11.24
    1,1,2,2-tetrachloroethane 16.29
    2-methyl-cyclohexyl acetate 9.74
    tetrabutyl urea 4.31
    diisobutyl methanol 2.28
    2-phenylethanol 6.39
    styrene 5.26
    dioctyl adipate 6.4
    dimethyl sulfate 2.8
    ethyl butyrate 7.35
    methyl lactate 1.17
    butyl lactate 4.83
    diethyl carbonate 3.51
    propanediol butyl ether 4.14
    triethyl orthoformate 8.63
    p-tert-butyltoluene 3.07
    methyl 4-tert-butylbenzoate 13.36
    morpholine 12.99
    tert-butylamine 0.88
    n-dodecanol 1.07
    dimethoxymethane 7.22
    ethylene carbonate 2.49
    cyrene 12.06
    2-ethoxyethyl acetate 11.66
    2-ethylhexyl acetate 8.3
    1,2,4-trichlorobenzene 8.41
    4-methylpyridine 9.46
    dibutyl ether 4.92
    2,6-dimethyl-4-heptanol 2.28
    DEF 7.25
    dimethyl isosorbide 28.28
    tetrachloroethylene 8.81
    eugenol 11.35
    triacetin 8.14
    span 80 9.44
    1,4-butanediol 0.45
    1,1-dichloroethane 4.66
    2-methyl-1-pentanol 6.15
    methyl formate 0.92
    2-methyl-1-butanol 3.44
    n-decane 0.4
    butyronitrile 1.72
    3,7-dimethyl-1-octanol 2.86
    1-chlorooctane 2.13
    1-chlorotetradecane 0.58
    n-nonane 0.34
    undecane 0.23
    tert-butylcyclohexane 1.18
    cyclooctane 0.39
    cyclopentanol 1.51
    tetrahydropyran 12.26
    tert-amyl methyl ether 10.34
    2,5,8-trioxanonane 18.77
    1-hexene 4.27
    2-isopropoxyethanol 5.42
    2,2,2-trifluoroethanol 0.39
    methyl butyrate 6.3

    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