Neochlorogenin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    511-91-1

    Molecular formula
    C27H44O4

    SMILES
    C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.43%
    Herbal 46.58%
    Spicy 41.72%
    Earthy 36.01%
    Balsamic 35.86%
    Sweet 35.84%
    Mint 35.82%
    Camphoreous 33.36%
    Floral 33.19%
    Fresh 32.73%

     

    Flavor
    Earthy 36.5%
    Fatty 31.2%
    Bitter 29.34%
    Sweet 29.2%
    Herbal 28.84%
    Fruit 28.66%
    Fruity 28.38%
    Minty 27.21%
    Spicy 26.78%
    Fresh 24.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    5.74 (weak acid)

    Molecular weight
    432.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    88°C

    Flash point

    • 218.69 ˚C est.

  • Synonyms

    • Neochlorogenin
    • 511-91-1
    • (25S)-5alpha-spirostan-3beta,6alpha-diol
    • (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
    • (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16,19-diol
    • RefChem:165134
    • Spirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-
    • Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-(2H)pyran), spirostan-3,6-diol deriv.
    • Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirostan-3,6-diol deriv.
    • Spirostan-3,6-diol, (3beta,5alpha,6alpha,25S)-
    • PZNPHSFXILSZTM-UHFFFAOYSA-N
    • 5alpha-Spirostan-3beta,6alpha-diol, (25S)-
    • CHEBI:191994
    • DTXSID501317201
    • LMST01080020
    • 511-91-1

  • Applications

    Neochlorogenin (CAS 511-91-1) is typically used as an intermediate or building block in organic synthesis, particularly for steroid-derived compounds in pharmaceutical research; it may be used as a starting material for the preparation of derivatives for medicinal chemistry and drug discovery. It is also regarded as a specialty intermediate in industrial manufacturing of refined chemicals and may be evaluated for applications in agrochemical research. In the cosmetics/personal care and household product sectors, it could serve as a precursor for functional ingredients or fragrance-related components under appropriate regulatory controls. Additionally, it may find use in coatings, inks, and adhesives as a specialty intermediate, subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.67
    methanol 15.14
    isopropanol 7.59
    water 0.94
    ethyl acetate 21.39
    n-propanol 14.53
    acetone 29.31
    n-butanol 17.21
    acetonitrile 27.97
    DMF 33.78
    toluene 21.59
    isobutanol 9.1
    1,4-dioxane 49.21
    methyl acetate 15.42
    THF 129.11
    2-butanone 20.22
    n-pentanol 15.29
    sec-butanol 2.47
    n-hexane 0.48
    ethylene glycol 4.33
    NMP 44.91
    cyclohexane 1.12
    DMSO 55.92
    n-butyl acetate 24.52
    n-octanol 11.58
    chloroform 59.25
    n-propyl acetate 18.06
    acetic acid 30.29
    dichloromethane 40.65
    cyclohexanone 51.56
    propylene glycol 3.25
    isopropyl acetate 23.19
    DMAc 41.34
    2-ethoxyethanol 36.56
    isopentanol 14.16
    n-heptane 0.73
    ethyl formate 17.16
    1,2-dichloroethane 23.81
    n-hexanol 19.02
    2-methoxyethanol 42.3
    isobutyl acetate 19.79
    tetrachloromethane 10.29
    n-pentyl acetate 29.63
    transcutol 77.88
    n-heptanol 19.59
    ethylbenzene 8.04
    MIBK 26.05
    2-propoxyethanol 65.26
    tert-butanol 5.89
    MTBE 5.29
    2-butoxyethanol 54.52
    propionic acid 13.41
    o-xylene 10.54
    formic acid 16.2
    diethyl ether 11.71
    m-xylene 16.41
    p-xylene 10.6
    chlorobenzene 30.43
    dimethyl carbonate 19.41
    n-octane 0.34
    formamide 23.73
    cyclopentanone 68.8
    2-pentanone 26.7
    anisole 22.92
    cyclopentyl methyl ether 30.93
    gamma-butyrolactone 70.48
    1-methoxy-2-propanol 35.6
    pyridine 54.44
    3-pentanone 18.49
    furfural 65.66
    n-dodecane 0.38
    diethylene glycol 40.46
    diisopropyl ether 4.92
    tert-amyl alcohol 2.64
    acetylacetone 41.83
    n-hexadecane 0.48
    acetophenone 28.83
    methyl propionate 20.99
    isopentyl acetate 27.77
    trichloroethylene 53.29
    n-nonanol 14.36
    cyclohexanol 9.99
    benzyl alcohol 26.8
    2-ethylhexanol 11.83
    isooctanol 15.81
    dipropyl ether 11.98
    1,2-dichlorobenzene 27.39
    ethyl lactate 16.35
    propylene carbonate 33.55
    n-methylformamide 26.27
    2-pentanol 5.44
    n-pentane 0.54
    1-propoxy-2-propanol 38.49
    1-methoxy-2-propyl acetate 43.27
    2-(2-methoxypropoxy) propanol 32.39
    mesitylene 8.98
    ε-caprolactone 45.24
    p-cymene 8.17
    epichlorohydrin 71.29
    1,1,1-trichloroethane 19.8
    2-aminoethanol 10.95
    morpholine-4-carbaldehyde 65.72
    sulfolane 67.61
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 27.11
    n-hexyl acetate 29.42
    isooctane 0.54
    2-(2-butoxyethoxy)ethanol 48.52
    sec-butyl acetate 14.08
    tert-butyl acetate 23.64
    decalin 1.09
    glycerin 11.56
    diglyme 80.16
    acrylic acid 17.6
    isopropyl myristate 11.91
    n-butyric acid 32.1
    acetyl acetate 27.02
    di(2-ethylhexyl) phthalate 18.46
    ethyl propionate 16.76
    nitromethane 51.07
    1,2-diethoxyethane 21.95
    benzonitrile 32.45
    trioctyl phosphate 13.81
    1-bromopropane 9.44
    gamma-valerolactone 106.87
    n-decanol 8.86
    triethyl phosphate 13.44
    4-methyl-2-pentanol 7.53
    propionitrile 19.64
    vinylene carbonate 42.99
    1,1,2-trichlorotrifluoroethane 44.58
    DMS 20.25
    cumene 6.45
    2-octanol 7.74
    2-hexanone 19.21
    octyl acetate 16.51
    limonene 7.67
    1,2-dimethoxyethane 45.25
    ethyl orthosilicate 13.63
    tributyl phosphate 12.41
    diacetone alcohol 25.78
    N,N-dimethylaniline 15.82
    acrylonitrile 29.52
    aniline 25.18
    1,3-propanediol 22.04
    bromobenzene 28.79
    dibromomethane 26.16
    1,1,2,2-tetrachloroethane 35.17
    2-methyl-cyclohexyl acetate 23.48
    tetrabutyl urea 16.76
    diisobutyl methanol 7.2
    2-phenylethanol 35.8
    styrene 9.76
    dioctyl adipate 19.8
    dimethyl sulfate 28.48
    ethyl butyrate 19.9
    methyl lactate 19.63
    butyl lactate 27.4
    diethyl carbonate 14.46
    propanediol butyl ether 29.02
    triethyl orthoformate 19.53
    p-tert-butyltoluene 7.13
    methyl 4-tert-butylbenzoate 35.4
    morpholine 48.33
    tert-butylamine 3.13
    n-dodecanol 5.42
    dimethoxymethane 52.31
    ethylene carbonate 37.45
    cyrene 38.58
    2-ethoxyethyl acetate 41.69
    2-ethylhexyl acetate 21.57
    1,2,4-trichlorobenzene 32.13
    4-methylpyridine 41.2
    dibutyl ether 7.51
    2,6-dimethyl-4-heptanol 7.2
    DEF 23.92
    dimethyl isosorbide 56.71
    tetrachloroethylene 28.47
    eugenol 39.21
    triacetin 32.18
    span 80 28.97
    1,4-butanediol 11.5
    1,1-dichloroethane 16.84
    2-methyl-1-pentanol 11.49
    methyl formate 20.2
    2-methyl-1-butanol 8.86
    n-decane 0.78
    butyronitrile 21.39
    3,7-dimethyl-1-octanol 10.49
    1-chlorooctane 4.35
    1-chlorotetradecane 1.59
    n-nonane 0.56
    undecane 0.52
    tert-butylcyclohexane 0.81
    cyclooctane 0.66
    cyclopentanol 11.02
    tetrahydropyran 30.86
    tert-amyl methyl ether 4.47
    2,5,8-trioxanonane 50.96
    1-hexene 2.34
    2-isopropoxyethanol 25.12
    2,2,2-trifluoroethanol 19.71
    methyl butyrate 19.87

    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