Alpha-Hederin

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  • Identifiers

    CAS number
    27013-91-8

    Molecular formula
    C41H66O12

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 54.47%
    Odorless 41.82%
    Spicy 35.91%
    Amber 35.38%
    Balsamic 32.28%
    Dry 31.01%
    Sweet 27.36%
    Cedar 26.97%
    Sandalwood 26.64%
    Musk 24.88%

     

    Flavor
    Bitter 54.23%
    Sweet 27.73%
    Fatty 27.47%
    Odorless 26.03%
    Sweet-like 25.04%
    Pine 23.45%
    Cedarleaf 22.67%
    Woody 22.6%
    Patchouli 22.36%
    Soil 21.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    3.94 (weak acid)

    Molecular weight
    751.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    485°C

    Flash point

    • 277.1 ˚C est.

  • Synonyms

    • alpha-Hederin
    • 27013-91-8
    • Helixin
    • Hederoside C
    • Tauroside E
    • Prosapogenin CP3b
    • Akeboside Stc
    • Koronaroside A
    • Pulsatilla saponin A
    • Glycoside L-E1
    • Nepalin 2
    • Akebia saponin PD
    • Kizuta saponin K6
    • alpha-Hederine
    • Rha-Ara-3beta-hederagenin
    • 4H15F0GLV2
    • DTXSID80909168
    • NSC-106553
    • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • (4alpha)-3beta-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic acid
    • Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3-beta,4-alpha)-
    • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • RefChem:555730
    • DTXCID101338235
    • 248-166-5
    • Kalopanaxsaponin A
    • Sapindoside A
    • .alpha.-Hederin
    • (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
    • Helixin (VAN)
    • alpha-Hederin hydrate
    • Hederin
    • alpha-Hederine [French]
    • MFCD26960932
    • 3beta-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid
    • ?-HEDERIN
    • EINECS 248-166-5
    • NSC 106553
    • BRN 0076156
    • UNII-4H15F0GLV2
    • dipsacoside A
    • alfa-Hederin
    • NSC106553
    • Akebiasaponin PD
    • sapoin PD
    • Kizutasaponin K6
    • Pulchinenoside BD
    • dipsacus saponin L
    • ALFA-HEDERINA
    • alpha-Hederin (Standard)
    • 4-17-00-02560 (Beilstein Handbook Reference)
    • .ALPHA.-HEDERIN [MI]
    • CHEMBL447565
    • SCHEMBL3007691
    • ALFA-HEDERINA [WHO-DD]
    • CHEBI:69370
    • HY-N0255R
    • HY-N0255
    • MFCD00010665
    • s3914
    • AKOS032961986
    • CCG-270437
    • CS-5690
    • EBC-618405
    • FH65830
    • (4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-10-{[(2S,3R,4S,5S)-4,5-DIHYDROXY-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
    • AC-33961
    • DA-50355
    • SY074609
    • NS00050007
    • C08954
    • Q25105925
    • hederagenin-3-O-alpha-L-rhamnopyranosyl-(1->2)-L-arabinopyranoside
    • 3-O-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl] hederagenin
    • 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl hederagenin
    • 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl-hederagenin
    • hederagenin 3-O-{alpha-L-rhamnopyranosyl(1->2) alpha-L-arabinopyranoside}
    • hederagenin-3-O-alpha-L-arabinopyranosyl(2->1)-O-alpha-L-rhamnopyranoside
    • (4.ALPHA.)-3.BETA.-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.ALPHA.- L-ARABINOPYRANOSYL)OXY)-23-HYDROXYOLEAN-12-EN-28-OIC ACID
    • (4ALPHA)-3BETA-((2-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-ALPHA- L-ARABINOPYRANOSYL)OXY)-23-HYDROXYOLEAN-12-EN-28-OIC ACID
    • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylicacid
    • (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10
    • (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylicacid
    • (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid; Sapindoside A; Helixin; |A-Hederin
    • 104748-88-1
    • 23-hydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1/2)-alpha-L-arabinopyranosyl)oxy] olean-12-en-28-oic acid
    • OLEAN-12-EN-28-OIC ACID, 3-((2-O-(6-DEOXY-ALPHA-L- MANNOPYRANOSYL)-ALPHA-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, (3-BETA,4-ALPHA)-
    • Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl]oxy]-23-hydroxy-, (3.beta., 4.alpha.)
    • 27013-91-8

  • Applications

    Alpha-Hederin (CAS 27013-91-8) is a natural triterpenoid saponin commonly evaluated and used as a surfactant and foaming agent in cosmetics and personal care formulations; it may also function as an emulsifier in cleaning and household products; it can serve as a processing aid or dispersant in coatings, inks, and polymer formulations to improve wetting and dispersion; it may act as an intermediate in the synthesis of other saponins or glycoside derivatives for natural product chemistry and pharmaceutical research; its use is formulation-dependent and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.54
    methanol 23.91
    isopropanol 0.72
    water 0.04
    ethyl acetate 1.48
    n-propanol 1.49
    acetone 3.06
    n-butanol 0.67
    acetonitrile 0.81
    DMF 36.82
    toluene 0.61
    isobutanol 0.54
    1,4-dioxane 9.9
    methyl acetate 1.85
    THF 20.7
    2-butanone 2.09
    n-pentanol 0.57
    sec-butanol 0.47
    n-hexane 0.02
    ethylene glycol 3.66
    NMP 37.01
    cyclohexane 0.04
    DMSO 29.23
    n-butyl acetate 0.72
    n-octanol 0.64
    chloroform 3.51
    n-propyl acetate 0.72
    acetic acid 20.14
    dichloromethane 3.01
    cyclohexanone 3.4
    propylene glycol 4.13
    isopropyl acetate 1.0
    DMAc 26.8
    2-ethoxyethanol 8.81
    isopentanol 0.42
    n-heptane 0.03
    ethyl formate 1.81
    1,2-dichloroethane 1.34
    n-hexanol 0.53
    2-methoxyethanol 23.98
    isobutyl acetate 0.44
    tetrachloromethane 0.42
    n-pentyl acetate 1.56
    transcutol 16.29
    n-heptanol 0.85
    ethylbenzene 0.23
    MIBK 0.88
    2-propoxyethanol 10.74
    tert-butanol 0.56
    MTBE 0.51
    2-butoxyethanol 6.81
    propionic acid 2.82
    o-xylene 0.41
    formic acid 22.06
    diethyl ether 0.79
    m-xylene 0.44
    p-xylene 0.25
    chlorobenzene 0.62
    dimethyl carbonate 4.69
    n-octane 0.02
    formamide 16.19
    cyclopentanone 9.06
    2-pentanone 1.56
    anisole 1.23
    cyclopentyl methyl ether 2.68
    gamma-butyrolactone 13.2
    1-methoxy-2-propanol 11.24
    pyridine 4.95
    3-pentanone 1.32
    furfural 13.87
    n-dodecane 0.01
    diethylene glycol 13.25
    diisopropyl ether 0.16
    tert-amyl alcohol 0.47
    acetylacetone 5.13
    n-hexadecane 0.01
    acetophenone 1.79
    methyl propionate 2.6
    isopentyl acetate 0.71
    trichloroethylene 4.96
    n-nonanol 0.67
    cyclohexanol 0.57
    benzyl alcohol 1.91
    2-ethylhexanol 0.25
    isooctanol 0.58
    dipropyl ether 0.58
    1,2-dichlorobenzene 0.69
    ethyl lactate 1.8
    propylene carbonate 4.04
    n-methylformamide 15.13
    2-pentanol 0.3
    n-pentane 0.02
    1-propoxy-2-propanol 4.54
    1-methoxy-2-propyl acetate 4.09
    2-(2-methoxypropoxy) propanol 4.62
    mesitylene 0.23
    ε-caprolactone 4.08
    p-cymene 0.18
    epichlorohydrin 11.98
    1,1,1-trichloroethane 0.73
    2-aminoethanol 6.06
    morpholine-4-carbaldehyde 42.53
    sulfolane 29.37
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.72
    n-hexyl acetate 1.66
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.02
    sec-butyl acetate 0.42
    tert-butyl acetate 1.27
    decalin 0.02
    glycerin 14.06
    diglyme 14.54
    acrylic acid 6.34
    isopropyl myristate 0.35
    n-butyric acid 2.51
    acetyl acetate 2.03
    di(2-ethylhexyl) phthalate 0.93
    ethyl propionate 0.76
    nitromethane 21.86
    1,2-diethoxyethane 2.03
    benzonitrile 0.88
    trioctyl phosphate 0.57
    1-bromopropane 0.32
    gamma-valerolactone 32.62
    n-decanol 0.34
    triethyl phosphate 0.59
    4-methyl-2-pentanol 0.24
    propionitrile 0.54
    vinylene carbonate 4.97
    1,1,2-trichlorotrifluoroethane 24.76
    DMS 2.18
    cumene 0.15
    2-octanol 0.36
    2-hexanone 0.81
    octyl acetate 0.69
    limonene 0.21
    1,2-dimethoxyethane 9.25
    ethyl orthosilicate 0.56
    tributyl phosphate 0.44
    diacetone alcohol 3.39
    N,N-dimethylaniline 1.12
    acrylonitrile 1.52
    aniline 1.23
    1,3-propanediol 4.66
    bromobenzene 0.53
    dibromomethane 1.17
    1,1,2,2-tetrachloroethane 3.45
    2-methyl-cyclohexyl acetate 0.82
    tetrabutyl urea 0.83
    diisobutyl methanol 0.17
    2-phenylethanol 1.79
    styrene 0.26
    dioctyl adipate 0.91
    dimethyl sulfate 10.99
    ethyl butyrate 0.67
    methyl lactate 6.8
    butyl lactate 2.51
    diethyl carbonate 0.45
    propanediol butyl ether 7.55
    triethyl orthoformate 0.9
    p-tert-butyltoluene 0.21
    methyl 4-tert-butylbenzoate 3.63
    morpholine 11.34
    tert-butylamine 0.16
    n-dodecanol 0.18
    dimethoxymethane 20.51
    ethylene carbonate 2.89
    cyrene 10.08
    2-ethoxyethyl acetate 4.58
    2-ethylhexyl acetate 0.5
    1,2,4-trichlorobenzene 1.23
    4-methylpyridine 2.4
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.17
    DEF 3.73
    dimethyl isosorbide 8.73
    tetrachloroethylene 2.81
    eugenol 3.97
    triacetin 4.11
    span 80 4.65
    1,4-butanediol 1.74
    1,1-dichloroethane 0.69
    2-methyl-1-pentanol 0.36
    methyl formate 12.32
    2-methyl-1-butanol 0.42
    n-decane 0.03
    butyronitrile 0.41
    3,7-dimethyl-1-octanol 0.37
    1-chlorooctane 0.16
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 1.22
    tetrahydropyran 2.18
    tert-amyl methyl ether 0.49
    2,5,8-trioxanonane 8.51
    1-hexene 0.07
    2-isopropoxyethanol 3.41
    2,2,2-trifluoroethanol 6.3
    methyl butyrate 1.02

    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