Parillin

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  • Identifiers

    CAS number
    19057-61-5

    Molecular formula
    C51H84O22

    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]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.07%
    Sweet 31.64%
    Woody 26.92%
    Cooling 23.52%
    Spicy 20.58%
    Mint 20.04%
    Vanilla 18.7%
    Milky 17.46%
    Warm 17.38%
    Amber 16.13%

     

    Flavor
    Sweet 47.03%
    Bitter 41.46%
    Fatty 39.82%
    Odorless 34.73%
    Sweet-like 28.6%
    Metallic 22.71%
    Cauliflower 22.14%
    Alkaline 21.32%
    Mentholic 21.09%
    Bland 20.56%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    2.72 (strong acid)

    Molecular weight
    1049.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2550°C

    Flash point

    • 174.87 ˚C est.

  • Synonyms

    • Parillin
    • Sarsasaponin
    • Smilacin
    • 19057-61-5
    • EINECS 242-790-1
    • NSC 106552
    • BRN 0078294
    • SMILASAPONIN
    • UNII-7913T95W7U
    • 7913T95W7U
    • 4-19-00-00836 (Beilstein Handbook Reference)
    • J15.521G
    • C08906
    • NSC-106552
    • (3beta,5beta,25S)-Spirostann-3-yl-O-6-deoxy-alpha-L-mannopyranosyl-(1.4)-O-(beta-D-glucopyranosyl-(1.2))-O-(beta-D-glucopyranosyl-(1.6))-beta-D-glucopyranoside
    • ((25S)-5.BETA.-SPIROSTAN-3.BETA.-YL)4-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-2-O-(.BETA.-D-GLUCOPYRANOSYL)-6-O-(.BETA.-D-GLUCOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSIDE
    • (3.BETA.,5.BETA.,25S)-SPIROSTAN-3-YL 6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-.BETA.-D-GLUCOPYRANOSIDE
    • .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.BETA.,25S)-SPIROSTAN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-
    • RefChem:170082
    • ((25S)-5BETA-SPIROSTAN-3BETA-YL)4-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-2-O-(BETA-D-GLUCOPYRANOSYL)-6-O-(BETA-D-GLUCOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
    • (3BETA,5BETA,25S)-SPIROSTAN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->4)-(BETA-D-GLUCOPYRANOSYL-(1->2))-(BETA-D-GLUCOPYRANOSYL-(1->6))-BETA-D-GLUCOPYRANOSIDE
    • 242-790-1
    • BETA-D-GLUCOPYRANOSIDE, (3BETA,5BETA,25S)-SPIROSTAN-3-YL O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->4)-O-(BETA-D-GLUCOPYRANOSYL-(1->2))-O-(BETA-D-GLUCOPYRANOSYL-(1->6))-
    • beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-O-(beta-D-glucopyranosyl-(1-6))-
    • beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-O-(beta-D-glucopyranosyl-(1-6))-(9CI)
    • (2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol;dihydrochloride
    • (2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-6-((1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxy-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
    • (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • CHEBI:7932
    • SCHEMBL29398817
    • beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-O-(beta-D-glucopyranosyl-(1- 6))-
    • Q27107619
    • 19057-61-5

  • Applications

    Parillin (CAS 19057-61-5) is used primarily as a fragrance ingredient in perfumery and cosmetics/personal care, with a role as a scent component or fixative. It is also considered for use in household cleaning products and other consumer products to impart a defined fragrance. In fragrance synthesis, Parillin may function as an intermediate or building block for further fragrance compounds. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.74
    methanol 7.3
    isopropanol 0.18
    water 0.27
    ethyl acetate 0.67
    n-propanol 0.35
    acetone 1.67
    n-butanol 0.19
    acetonitrile 0.68
    DMF 16.04
    toluene 0.2
    isobutanol 0.14
    1,4-dioxane 3.22
    methyl acetate 0.84
    THF 5.03
    2-butanone 0.79
    n-pentanol 0.2
    sec-butanol 0.12
    n-hexane 0.01
    ethylene glycol 2.35
    NMP 18.27
    cyclohexane 0.01
    DMSO 29.83
    n-butyl acetate 0.44
    n-octanol 0.41
    chloroform 1.07
    n-propyl acetate 0.47
    acetic acid 11.79
    dichloromethane 1.31
    cyclohexanone 1.47
    propylene glycol 1.2
    isopropyl acetate 0.47
    DMAc 13.41
    2-ethoxyethanol 3.92
    isopentanol 0.12
    n-heptane 0.02
    ethyl formate 1.11
    1,2-dichloroethane 0.58
    n-hexanol 0.19
    2-methoxyethanol 7.82
    isobutyl acetate 0.28
    tetrachloromethane 0.15
    n-pentyl acetate 1.09
    transcutol 9.33
    n-heptanol 0.47
    ethylbenzene 0.09
    MIBK 0.42
    2-propoxyethanol 3.57
    tert-butanol 0.13
    MTBE 0.12
    2-butoxyethanol 3.67
    propionic acid 1.1
    o-xylene 0.15
    formic acid 27.18
    diethyl ether 0.24
    m-xylene 0.16
    p-xylene 0.12
    chlorobenzene 0.28
    dimethyl carbonate 2.74
    n-octane 0.01
    formamide 18.31
    cyclopentanone 3.47
    2-pentanone 0.65
    anisole 0.53
    cyclopentyl methyl ether 0.85
    gamma-butyrolactone 5.93
    1-methoxy-2-propanol 3.33
    pyridine 2.01
    3-pentanone 0.52
    furfural 11.13
    n-dodecane 0.01
    diethylene glycol 6.08
    diisopropyl ether 0.06
    tert-amyl alcohol 0.12
    acetylacetone 3.15
    n-hexadecane 0.01
    acetophenone 1.09
    methyl propionate 1.14
    isopentyl acetate 0.37
    trichloroethylene 2.05
    n-nonanol 0.43
    cyclohexanol 0.17
    benzyl alcohol 0.81
    2-ethylhexanol 0.12
    isooctanol 0.29
    dipropyl ether 0.31
    1,2-dichlorobenzene 0.35
    ethyl lactate 1.15
    propylene carbonate 2.18
    n-methylformamide 7.32
    2-pentanol 0.09
    n-pentane 0.01
    1-propoxy-2-propanol 1.82
    1-methoxy-2-propyl acetate 1.94
    2-(2-methoxypropoxy) propanol 2.66
    mesitylene 0.1
    ε-caprolactone 1.82
    p-cymene 0.11
    epichlorohydrin 4.83
    1,1,1-trichloroethane 0.27
    2-aminoethanol 2.08
    morpholine-4-carbaldehyde 20.82
    sulfolane 18.55
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.76
    n-hexyl acetate 1.04
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.47
    sec-butyl acetate 0.25
    tert-butyl acetate 0.54
    decalin 0.01
    glycerin 6.44
    diglyme 9.22
    acrylic acid 3.33
    isopropyl myristate 0.26
    n-butyric acid 1.0
    acetyl acetate 1.41
    di(2-ethylhexyl) phthalate 0.68
    ethyl propionate 0.44
    nitromethane 19.94
    1,2-diethoxyethane 1.23
    benzonitrile 0.68
    trioctyl phosphate 0.43
    1-bromopropane 0.12
    gamma-valerolactone 15.33
    n-decanol 0.25
    triethyl phosphate 0.42
    4-methyl-2-pentanol 0.07
    propionitrile 0.28
    vinylene carbonate 3.22
    1,1,2-trichlorotrifluoroethane 12.83
    DMS 1.28
    cumene 0.07
    2-octanol 0.22
    2-hexanone 0.43
    octyl acetate 0.54
    limonene 0.12
    1,2-dimethoxyethane 4.24
    ethyl orthosilicate 0.35
    tributyl phosphate 0.32
    diacetone alcohol 1.48
    N,N-dimethylaniline 0.47
    acrylonitrile 0.95
    aniline 0.44
    1,3-propanediol 1.6
    bromobenzene 0.25
    dibromomethane 0.45
    1,1,2,2-tetrachloroethane 1.21
    2-methyl-cyclohexyl acetate 0.46
    tetrabutyl urea 0.65
    diisobutyl methanol 0.08
    2-phenylethanol 0.76
    styrene 0.12
    dioctyl adipate 0.72
    dimethyl sulfate 8.33
    ethyl butyrate 0.44
    methyl lactate 3.23
    butyl lactate 1.64
    diethyl carbonate 0.32
    propanediol butyl ether 4.09
    triethyl orthoformate 0.55
    p-tert-butyltoluene 0.1
    methyl 4-tert-butylbenzoate 2.34
    morpholine 3.02
    tert-butylamine 0.04
    n-dodecanol 0.14
    dimethoxymethane 7.04
    ethylene carbonate 1.68
    cyrene 6.06
    2-ethoxyethyl acetate 3.32
    2-ethylhexyl acetate 0.3
    1,2,4-trichlorobenzene 0.57
    4-methylpyridine 1.05
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.08
    DEF 1.7
    dimethyl isosorbide 6.01
    tetrachloroethylene 1.08
    eugenol 2.79
    triacetin 3.15
    span 80 2.75
    1,4-butanediol 0.88
    1,1-dichloroethane 0.25
    2-methyl-1-pentanol 0.12
    methyl formate 7.68
    2-methyl-1-butanol 0.12
    n-decane 0.02
    butyronitrile 0.21
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.11
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.33
    tetrahydropyran 0.58
    tert-amyl methyl ether 0.15
    2,5,8-trioxanonane 5.96
    1-hexene 0.03
    2-isopropoxyethanol 1.61
    2,2,2-trifluoroethanol 6.23
    methyl butyrate 0.59

    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