Neoxanthin

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  • Identifiers

    CAS number
    14660-91-4

    Molecular formula
    C40H56O4

    SMILES
    C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.55%
    Sweet 48.34%
    Floral 47.53%
    Fruity 40.91%
    Balsamic 38.56%
    Tropical 33.36%
    Fresh 31.74%
    Powdery 31.27%
    Berry 30.97%
    Sandalwood 29.79%

     

    Flavor
    Balsam 25.11%
    Bitter 24.45%
    Oriental 22.63%
    Ocimene 19.92%
    Mouldy 19.92%
    Wood 19.76%
    Low 19.53%
    Diterpene 19.35%
    Herbal 19.32%
    Basil 19.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.7

    pKa est.
    -384.26 (strong acid)

    Molecular weight
    600.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1508°C

    Flash point

    • -1745.51 ˚C est.

  • Synonyms

    • Neoxanthin
    • 14660-91-4
    • cis-Neoxanthin
    • Neoxanthine
    • 9-cis-Neoxanthin
    • KK8M5T48AI
    • DTXSID701318362
    • (1R,3R)-6-((3E,5E,7E,9E,11E,13E,15E,17E)-18-((1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPT-1-YL)-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE)-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL
    • (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL
    • beta,beta-Carotene, 6,7-didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-3,3',5-trihydroxy-, (3S,3'S,5R,5'R,6R,6'S,9'-cis)-
    • CHEBI:25501
    • RefChem:165442
    • DTXCID701748173
    • 9'-cis-Neoxanthin
    • Foliaxanthin
    • (3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol
    • (3S,3'S,5R,5'R,6R,6'S,8R,9'cis)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol
    • UNII-KK8M5T48AI
    • Trolliflor
    • Trollixanthin
    • CCRIS 7560
    • 9c-neoxanthin
    • 9cNeox
    • Neoxanthin (Standard)
    • Zeaxanthin Impurity 3
    • (9'Z)-NEOXANTHIN
    • 9'Z-(6R)-NEOXANTHIN
    • SCHEMBL29846391
    • CHEBI:35306
    • HY-N7523R
    • PGYAYSRVSAJXTE-FTLOKQSXSA-N
    • HY-N7523
    • LMPR01070291
    • MSK159341
    • FD29567
    • DA-76099
    • CS-0131634
    • G16260
    • FD876F35-DAB5-457B-8E95-04A3DD3BEBB6
    • Q27104309
    • 9'-cis-Neoxanthin - solution in ethanol (sold by weight of solution)
    • 6,7-Didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3,3',5-triol
    • (1R,3S)-6-((3E,5E,7E,9E,11E,13E,15Z,17E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-1,5,5-trimethylcyclohexane-1,3-diol
    • (1R,3S)-6-((R,3E,5E,7E,9E,11E,13E,15Z,17E)-18-((1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene)-1,5,5-trimethylcyclohexane-1,3-diol
    • (3S,3'S,5R,5'R,6'S,9'CIS)-6,7-DIDEHYDRO-5,5',6,6'-TETRAHYDRO-5',6'-EPOXY-.BETA.,.BETA.-CAROTENE-3,3',5-TRIOL
    • (3S,3'S,5R,5'R,6'S,9'CIS)-6,7-DIDEHYDRO-5,5',6,6'-TETRAHYDRO-5',6'-EPOXY-BETA,BETA-CAROTENE-3,3',5-TRIOL
    • (3S,3'S,5R,5'R,6R,6'S,9'-cis)-6,7-Didehydro-5',6'-epoxy-5',6'-dihydro-?,?-carotene-3,3',5(6H)-triol
    • (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5',6'-TETRAHYDRO-.BETA.,.BETA.-CAROTENE-3,5,3'-TRIOL, 9'-CIS-NEOXANTHIN
    • .BETA.,.BETA.-CAROTENE, 6,7-DIDEHYDRO-5',6'-EPOXY-5,5',6,6'-TETRAHYDRO-3,3',5-TRIHYDROXY-, (3S,3'S,5R,5'R,6R,6'S,9'-CIS)-
    • .BETA.,.BETA.-CAROTENE-3,3',5(6H)-TRIOL, 6,7-DIDEHYDRO-5',6'-EPOXY-5',6'-DIHYDRO-, (3S,3'S,5R,5'R,6R,6'S,9'-CIS)-
    • .BETA.-CAROTENE, 6,7-DIDEHYDRO-5',6'-EPOXY-5,5',6,6'-TETRAHYDRO-3,3',5-TRIHYDROXY-, (3S,3'S,5'R,6'S)-
    • 14660-91-4

  • Applications

    Neoxanthin (CAS 14660-91-4) is a plant-derived carotenoid xanthophyll primarily considered for research and analytical applications. It is commonly used as an intermediate substrate in plant biochemistry studies and in the ABA biosynthesis pathway. It is also employed as an analytical standard for carotenoid analysis by HPLC/LC-MS and for determining the color spectra of plant samples. It may occur as a natural pigment in botanical extracts and is evaluated for color applications in cosmetics or foods at the research level or under regulatory compliance. Additionally, neoxanthin can serve as a reference material for method development and standardization of carotenoid colorants.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.79
    methanol 1.92
    isopropanol 0.08
    water 0.0
    ethyl acetate 0.47
    n-propanol 0.6
    acetone 0.44
    n-butanol 0.4
    acetonitrile 0.2
    DMF 2.41
    toluene 0.32
    isobutanol 0.23
    1,4-dioxane 1.53
    methyl acetate 0.47
    THF 5.06
    2-butanone 0.93
    n-pentanol 0.72
    sec-butanol 0.18
    n-hexane 0.04
    ethylene glycol 0.08
    NMP 7.73
    cyclohexane 0.02
    DMSO 1.49
    n-butyl acetate 0.82
    n-octanol 0.48
    chloroform 2.65
    n-propyl acetate 0.94
    acetic acid 1.13
    dichloromethane 2.46
    cyclohexanone 1.66
    propylene glycol 0.16
    isopropyl acetate 0.32
    DMAc 4.66
    2-ethoxyethanol 2.84
    isopentanol 0.28
    n-heptane 0.04
    ethyl formate 0.66
    1,2-dichloroethane 0.7
    n-hexanol 0.55
    2-methoxyethanol 2.17
    isobutyl acetate 0.78
    tetrachloromethane 0.21
    n-pentyl acetate 1.14
    transcutol 6.8
    n-heptanol 0.65
    ethylbenzene 0.28
    MIBK 0.51
    2-propoxyethanol 4.17
    tert-butanol 0.08
    MTBE 0.25
    2-butoxyethanol 3.42
    propionic acid 0.58
    o-xylene 0.16
    formic acid 0.99
    diethyl ether 0.35
    m-xylene 0.18
    p-xylene 0.28
    chlorobenzene 0.58
    dimethyl carbonate 0.44
    n-octane 0.02
    formamide 0.95
    cyclopentanone 2.74
    2-pentanone 0.67
    anisole 1.4
    cyclopentyl methyl ether 1.0
    gamma-butyrolactone 3.03
    1-methoxy-2-propanol 1.24
    pyridine 2.47
    3-pentanone 0.57
    furfural 4.2
    n-dodecane 0.01
    diethylene glycol 1.16
    diisopropyl ether 0.07
    tert-amyl alcohol 0.21
    acetylacetone 0.76
    n-hexadecane 0.01
    acetophenone 1.68
    methyl propionate 0.7
    isopentyl acetate 0.87
    trichloroethylene 2.45
    n-nonanol 0.6
    cyclohexanol 0.21
    benzyl alcohol 1.12
    2-ethylhexanol 0.5
    isooctanol 0.55
    dipropyl ether 0.73
    1,2-dichlorobenzene 0.64
    ethyl lactate 0.82
    propylene carbonate 1.27
    n-methylformamide 1.31
    2-pentanol 0.13
    n-pentane 0.02
    1-propoxy-2-propanol 2.08
    1-methoxy-2-propyl acetate 1.57
    2-(2-methoxypropoxy) propanol 3.37
    mesitylene 0.08
    ε-caprolactone 2.35
    p-cymene 0.21
    epichlorohydrin 4.63
    1,1,1-trichloroethane 0.41
    2-aminoethanol 0.43
    morpholine-4-carbaldehyde 6.08
    sulfolane 4.55
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 1.72
    n-hexyl acetate 1.36
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.12
    sec-butyl acetate 0.58
    tert-butyl acetate 0.52
    decalin 0.04
    glycerin 0.42
    diglyme 7.21
    acrylic acid 0.71
    isopropyl myristate 0.39
    n-butyric acid 0.81
    acetyl acetate 0.32
    di(2-ethylhexyl) phthalate 1.01
    ethyl propionate 0.82
    nitromethane 1.62
    1,2-diethoxyethane 1.26
    benzonitrile 0.63
    trioctyl phosphate 0.47
    1-bromopropane 0.43
    gamma-valerolactone 8.18
    n-decanol 0.32
    triethyl phosphate 0.74
    4-methyl-2-pentanol 0.13
    propionitrile 0.3
    vinylene carbonate 1.6
    1,1,2-trichlorotrifluoroethane 4.09
    DMS 0.62
    cumene 0.21
    2-octanol 0.24
    2-hexanone 1.33
    octyl acetate 0.66
    limonene 0.28
    1,2-dimethoxyethane 3.97
    ethyl orthosilicate 0.8
    tributyl phosphate 0.5
    diacetone alcohol 0.86
    N,N-dimethylaniline 1.06
    acrylonitrile 0.48
    aniline 0.48
    1,3-propanediol 0.46
    bromobenzene 0.55
    dibromomethane 1.09
    1,1,2,2-tetrachloroethane 1.54
    2-methyl-cyclohexyl acetate 1.54
    tetrabutyl urea 0.9
    diisobutyl methanol 0.16
    2-phenylethanol 1.29
    styrene 0.3
    dioctyl adipate 1.17
    dimethyl sulfate 0.92
    ethyl butyrate 1.1
    methyl lactate 0.64
    butyl lactate 1.29
    diethyl carbonate 0.62
    propanediol butyl ether 1.98
    triethyl orthoformate 1.18
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 2.26
    morpholine 2.54
    tert-butylamine 0.05
    n-dodecanol 0.18
    dimethoxymethane 1.96
    ethylene carbonate 0.97
    cyrene 5.17
    2-ethoxyethyl acetate 2.17
    2-ethylhexyl acetate 0.83
    1,2,4-trichlorobenzene 0.95
    4-methylpyridine 1.46
    dibutyl ether 0.42
    2,6-dimethyl-4-heptanol 0.16
    DEF 1.29
    dimethyl isosorbide 5.81
    tetrachloroethylene 1.07
    eugenol 2.8
    triacetin 1.77
    span 80 2.47
    1,4-butanediol 0.29
    1,1-dichloroethane 0.32
    2-methyl-1-pentanol 0.67
    methyl formate 0.88
    2-methyl-1-butanol 0.38
    n-decane 0.03
    butyronitrile 0.35
    3,7-dimethyl-1-octanol 0.39
    1-chlorooctane 0.21
    1-chlorotetradecane 0.06
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.04
    cyclooctane 0.01
    cyclopentanol 0.29
    tetrahydropyran 1.07
    tert-amyl methyl ether 0.41
    2,5,8-trioxanonane 4.56
    1-hexene 0.21
    2-isopropoxyethanol 1.62
    2,2,2-trifluoroethanol 0.35
    methyl butyrate 1.24

    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