Isoacteoside

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  • Identifiers

    CAS number
    61303-13-7

    Molecular formula
    C29H36O15

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.3%
    Vanilla 30.35%
    Savory 24.86%
    Milky 22.68%
    Sweet 19.5%
    Spicy 18.49%
    Phenolic 18.25%
    Burnt 18.17%
    Balsamic 17.27%
    Creamy 16.83%

     

    Flavor
    Bitter 73.87%
    Odorless 39.22%
    Bland 34.48%
    Sweet-like 27.99%
    Very mild 21.9%
    Cedarleaf 20.1%
    Parsley 19.54%
    Eugenol 19.25%
    Lovage 19.19%
    Mild 19.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    7.61 (neutral)

    Molecular weight
    624.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4436°C

    Flash point

    • 263.11 ˚C est.

  • Synonyms

    • Isoacteoside
    • 61303-13-7
    • isoverbascoside
    • Isoacetoside
    • 588LJK42AP
    • [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    • NSC-729649
    • DTXSID501317837
    • beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 6-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-
    • ((2R,3R,4S,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3,5-dihydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    • RefChem:40262
    • DTXCID501747636
    • Acteoside isomer
    • MFCD06798947
    • ((2R,3R,4S,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)acrylate
    • [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    • isoacteroside
    • UNII-588LJK42AP
    • iso-acteoside
    • Isoverbas coside
    • Isoacteoside (Standard)
    • CHEMBL504873
    • orb1303599
    • SCHEMBL29372645
    • HY-N0022R
    • CHEBI:192072
    • FNMHEHXNBNCPCI-QEOJJFGVSA-N
    • HY-N0022
    • BDBM50386896
    • MSK167466
    • NSC729649
    • s9128
    • AKOS037514697
    • CCG-270268
    • EBC-460078
    • NSC 729649
    • OI08282
    • [(2R,3R,4S,5R,6R)-6-[2-(3,4-DIHYDROXYPHENYL)ETHOXY]-3,5-DIHYDROXY-4-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]METHYL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE
    • 2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-a-L-mannopyranosyl)-6-(3-(3,4-dihydroxyphenyl)-2-propenoate)-b-D-glucopyranoside
    • DA-64514
    • MS-30813
    • SY116112
    • NS00094507
    • 303I137
    • Q27261572
    • (E)-((2R,3R,4S,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl 3-(3,4-dihydroxyphenyl)acrylate
    • .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 6-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE)
    • .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
    • 2-(3',4'-dihydroxyphenyl)ethyl 6-O-caffeoyl-3-O-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside
    • 2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside
    • 61303-13-7

  • Applications

    Isoacteoside (CAS 61303-13-7) is a phenylpropanoid glycoside studied primarily as a natural antioxidant; in cosmetics and personal care it is considered an active ingredient to protect skin and hair from oxidation and to support moisture retention. In the pharmaceutical and nutraceutical fields it is evaluated as a phytochemical with antioxidant activity and may be used as a natural supplement ingredient. In food processing it may be considered as a natural antioxidant source and incorporated to improve product stability. In analytical chemistry it is commonly used as a reference standard or intermediate in synthesis and related analyses of phenylpropanoid compounds. It is also being explored as a stabilizing additive in polymer formulations and coatings to enhance oxidative stability of materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.06
    methanol 62.1
    isopropanol 10.16
    water 1.41
    ethyl acetate 6.34
    n-propanol 16.95
    acetone 31.9
    n-butanol 10.06
    acetonitrile 4.56
    DMF 97.53
    toluene 0.92
    isobutanol 4.27
    1,4-dioxane 39.76
    methyl acetate 8.96
    THF 103.15
    2-butanone 14.85
    n-pentanol 3.79
    sec-butanol 7.16
    n-hexane 0.04
    ethylene glycol 43.58
    NMP 64.65
    cyclohexane 0.13
    DMSO 435.37
    n-butyl acetate 0.66
    n-octanol 2.73
    chloroform 1.58
    n-propyl acetate 1.2
    acetic acid 82.3
    dichloromethane 2.35
    cyclohexanone 14.9
    propylene glycol 45.24
    isopropyl acetate 2.61
    DMAc 92.15
    2-ethoxyethanol 48.3
    isopentanol 3.22
    n-heptane 0.12
    ethyl formate 7.89
    1,2-dichloroethane 2.28
    n-hexanol 1.35
    2-methoxyethanol 149.54
    isobutyl acetate 0.32
    tetrachloromethane 0.27
    n-pentyl acetate 2.19
    transcutol 43.13
    n-heptanol 2.53
    ethylbenzene 0.21
    MIBK 2.38
    2-propoxyethanol 17.06
    tert-butanol 4.47
    MTBE 2.15
    2-butoxyethanol 11.92
    propionic acid 14.91
    o-xylene 0.53
    formic acid 100.31
    diethyl ether 5.43
    m-xylene 0.43
    p-xylene 0.18
    chlorobenzene 0.37
    dimethyl carbonate 10.79
    n-octane 0.1
    formamide 98.9
    cyclopentanone 37.22
    2-pentanone 11.08
    anisole 1.56
    cyclopentyl methyl ether 7.94
    gamma-butyrolactone 37.2
    1-methoxy-2-propanol 69.73
    pyridine 11.57
    3-pentanone 5.72
    furfural 24.45
    n-dodecane 0.07
    diethylene glycol 29.03
    diisopropyl ether 0.45
    tert-amyl alcohol 3.91
    acetylacetone 20.12
    n-hexadecane 0.08
    acetophenone 1.9
    methyl propionate 10.71
    isopentyl acetate 0.44
    trichloroethylene 3.52
    n-nonanol 2.71
    cyclohexanol 5.32
    benzyl alcohol 3.51
    2-ethylhexanol 0.47
    isooctanol 1.24
    dipropyl ether 1.55
    1,2-dichlorobenzene 0.28
    ethyl lactate 3.32
    propylene carbonate 5.32
    n-methylformamide 55.0
    2-pentanol 3.69
    n-pentane 0.11
    1-propoxy-2-propanol 8.27
    1-methoxy-2-propyl acetate 3.26
    2-(2-methoxypropoxy) propanol 8.13
    mesitylene 0.2
    ε-caprolactone 11.88
    p-cymene 0.14
    epichlorohydrin 29.26
    1,1,1-trichloroethane 0.53
    2-aminoethanol 44.24
    morpholine-4-carbaldehyde 75.86
    sulfolane 77.7
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 13.72
    n-hexyl acetate 2.65
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 16.67
    sec-butyl acetate 0.58
    tert-butyl acetate 2.16
    decalin 0.03
    glycerin 97.21
    diglyme 28.13
    acrylic acid 22.21
    isopropyl myristate 0.84
    n-butyric acid 13.58
    acetyl acetate 3.96
    di(2-ethylhexyl) phthalate 1.08
    ethyl propionate 1.51
    nitromethane 92.66
    1,2-diethoxyethane 5.5
    benzonitrile 0.95
    trioctyl phosphate 1.07
    1-bromopropane 0.84
    gamma-valerolactone 81.02
    n-decanol 1.76
    triethyl phosphate 0.56
    4-methyl-2-pentanol 0.88
    propionitrile 2.58
    vinylene carbonate 5.35
    1,1,2-trichlorotrifluoroethane 36.48
    DMS 2.33
    cumene 0.11
    2-octanol 1.5
    2-hexanone 1.95
    octyl acetate 1.75
    limonene 0.27
    1,2-dimethoxyethane 29.99
    ethyl orthosilicate 0.57
    tributyl phosphate 0.79
    diacetone alcohol 11.06
    N,N-dimethylaniline 1.07
    acrylonitrile 4.97
    aniline 3.57
    1,3-propanediol 56.25
    bromobenzene 0.23
    dibromomethane 0.93
    1,1,2,2-tetrachloroethane 3.43
    2-methyl-cyclohexyl acetate 0.53
    tetrabutyl urea 1.81
    diisobutyl methanol 0.3
    2-phenylethanol 1.41
    styrene 0.26
    dioctyl adipate 1.79
    dimethyl sulfate 21.84
    ethyl butyrate 0.84
    methyl lactate 22.24
    butyl lactate 3.68
    diethyl carbonate 0.47
    propanediol butyl ether 17.39
    triethyl orthoformate 0.95
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 3.58
    morpholine 55.38
    tert-butylamine 0.93
    n-dodecanol 1.11
    dimethoxymethane 67.1
    ethylene carbonate 4.11
    cyrene 14.04
    2-ethoxyethyl acetate 5.97
    2-ethylhexyl acetate 0.3
    1,2,4-trichlorobenzene 0.52
    4-methylpyridine 4.83
    dibutyl ether 1.53
    2,6-dimethyl-4-heptanol 0.3
    DEF 16.05
    dimethyl isosorbide 8.19
    tetrachloroethylene 2.22
    eugenol 3.93
    triacetin 4.62
    span 80 9.05
    1,4-butanediol 14.36
    1,1-dichloroethane 1.03
    2-methyl-1-pentanol 1.47
    methyl formate 41.15
    2-methyl-1-butanol 3.69
    n-decane 0.15
    butyronitrile 2.33
    3,7-dimethyl-1-octanol 0.92
    1-chlorooctane 0.56
    1-chlorotetradecane 0.18
    n-nonane 0.13
    undecane 0.1
    tert-butylcyclohexane 0.02
    cyclooctane 0.07
    cyclopentanol 10.6
    tetrahydropyran 13.83
    tert-amyl methyl ether 2.31
    2,5,8-trioxanonane 19.64
    1-hexene 0.17
    2-isopropoxyethanol 13.03
    2,2,2-trifluoroethanol 23.67
    methyl butyrate 2.18

    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