Apiin

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  • Identifiers

    CAS number
    26544-34-3

    Molecular formula
    C26H28O14

    SMILES
    C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 72.6%
    Sweet 35.27%
    Vanilla 31.05%
    Phenolic 25.07%
    Bitter 21.88%
    Milky 21.14%
    Savory 20.69%
    Creamy 19.3%
    Balsamic 18.77%
    Smoky 16.77%

     

    Flavor
    Bitter 76.65%
    Odorless 35.19%
    Bland 33.4%
    Sweet-like 28.11%
    Very mild 21.04%
    Cedarleaf 19.97%
    Very slight 19.13%
    Parsley 19.07%
    Eugenol 18.99%
    Lovage 18.9%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    7.07 (neutral)

    Molecular weight
    564.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5279°C

    Flash point

    • 301.21 ˚C est.

  • Synonyms

    • apiin
    • 26544-34-3
    • Apigenin-7-apioglucoside
    • 6QU3EZE37U
    • CHEBI:15932
    • DTXSID90949393
    • 7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone
    • 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]
    • 7-((2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one
    • apigenin 7-O-(beta-D-apiosyl-(1->2)-beta-D-glucoside)
    • 7-((2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one
    • 7-((2S,3R,4S,5S,6R)-3-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • RefChem:28036
    • DTXCID101377586
    • 247-780-0
    • 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-beta-D-glucopyranoside;5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside
    • Apioside
    • 4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
    • 7-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
    • 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
    • 5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]
    • 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone
    • 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside
    • 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside
    • UNII-6QU3EZE37U
    • MFCD30749827
    • Apiin (Standard)
    • EINECS 247-780-0
    • Spectrum_000204
    • SpecPlus_000939
    • Apiin (11)
    • Spectrum2_001800
    • Spectrum3_001787
    • Spectrum4_001817
    • Spectrum5_000553
    • APIIN [MI]
    • apigenin-7-apiosylglucoside
    • BSPBio_003313
    • KBioGR_002458
    • KBioSS_000684
    • SPECTRUM350025
    • MLS000575008
    • DivK1c_007035
    • SCHEMBL316910
    • SPBio_001759
    • orb1301262
    • CHEMBL1535342
    • HY-N0577R
    • KBio1_001979
    • KBio2_000684
    • KBio2_003252
    • KBio2_005820
    • KBio3_002815
    • apigenin-7-O-glucoside-2-apiose
    • BDBM153268
    • HMS2209P05
    • HY-N0577
    • CCG-39950
    • MSK158871
    • AKOS030632988
    • EBC-517168
    • OA08108
    • SDCCGMLS-0066949.P001
    • NCGC00178147-01
    • NCGC00178147-02
    • AS-74876
    • SMR000156232
    • CS-0009113
    • NS00050512
    • C04858
    • SR-01000712126
    • Q2858300
    • SR-01000712126-2
    • BRD-K52379519-001-02-0
    • apigenin 7-O-beta-D-apiofuranosyl (1->6)-beta-D-glucopyranoside
    • apigenin-7-O-beta-D-apiofuranosyl (1->2)-beta-D-glucopyranoside
    • apigenin-7-O-beta-D-apiofuranosyl(1->2)-beta-D-glucopyranoside
    • 4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-|A-D-furanosyl-|A-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
    • 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranoside
    • 7-((2-O-.BETA.-D-APIOFURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-5- HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRANONE
    • 7-((2-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)- 5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
    • 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • 7-[2-O-(Apio-b-D-furanosy)l-b-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran- 4-one
    • 26544-34-3

  • Applications

    Apiin (CAS 26544-34-3) is a flavone glycoside commonly found in parsley, celery and related plants. Real-world applications focus on: (1) pharmaceutical and nutraceutical research as a source of apigenin and flavone derivatives for synthesis and biological evaluation; (2) cosmetics and personal care as a natural antioxidant ingredient in formulations; (3) food/functional foods as an analytical target or marker compound in plant-based ingredients and extracts; (4) analytical chemistry as an analytical reference standard for chromatographic methods; (5) agricultural and plant science research as a biomarker or phytoindicator in crops. These uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.9
    methanol 5.81
    isopropanol 0.27
    water 0.08
    ethyl acetate 0.07
    n-propanol 0.75
    acetone 0.39
    n-butanol 0.32
    acetonitrile 0.1
    DMF 19.75
    toluene 0.03
    isobutanol 0.2
    1,4-dioxane 1.72
    methyl acetate 0.24
    THF 2.78
    2-butanone 0.42
    n-pentanol 0.17
    sec-butanol 0.29
    n-hexane 0.0
    ethylene glycol 6.61
    NMP 15.55
    cyclohexane 0.0
    DMSO 20.48
    n-butyl acetate 0.04
    n-octanol 0.2
    chloroform 0.04
    n-propyl acetate 0.05
    acetic acid 4.75
    dichloromethane 0.06
    cyclohexanone 0.59
    propylene glycol 9.33
    isopropyl acetate 0.04
    DMAc 14.47
    2-ethoxyethanol 5.17
    isopentanol 0.13
    n-heptane 0.01
    ethyl formate 0.23
    1,2-dichloroethane 0.05
    n-hexanol 0.07
    2-methoxyethanol 19.38
    isobutyl acetate 0.02
    tetrachloromethane 0.01
    n-pentyl acetate 0.14
    transcutol 11.77
    n-heptanol 0.21
    ethylbenzene 0.01
    MIBK 0.07
    2-propoxyethanol 2.6
    tert-butanol 0.12
    MTBE 0.05
    2-butoxyethanol 2.69
    propionic acid 1.05
    o-xylene 0.02
    formic acid 17.8
    diethyl ether 0.08
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 0.5
    n-octane 0.0
    formamide 11.4
    cyclopentanone 1.44
    2-pentanone 0.18
    anisole 0.06
    cyclopentyl methyl ether 0.23
    gamma-butyrolactone 1.93
    1-methoxy-2-propanol 8.03
    pyridine 0.56
    3-pentanone 0.14
    furfural 2.61
    n-dodecane 0.0
    diethylene glycol 6.47
    diisopropyl ether 0.01
    tert-amyl alcohol 0.16
    acetylacetone 0.36
    n-hexadecane 0.0
    acetophenone 0.1
    methyl propionate 0.27
    isopentyl acetate 0.04
    trichloroethylene 0.1
    n-nonanol 0.21
    cyclohexanol 0.17
    benzyl alcohol 0.2
    2-ethylhexanol 0.03
    isooctanol 0.11
    dipropyl ether 0.08
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.4
    propylene carbonate 0.32
    n-methylformamide 6.69
    2-pentanol 0.09
    n-pentane 0.0
    1-propoxy-2-propanol 1.25
    1-methoxy-2-propyl acetate 0.31
    2-(2-methoxypropoxy) propanol 2.66
    mesitylene 0.01
    ε-caprolactone 0.69
    p-cymene 0.01
    epichlorohydrin 1.36
    1,1,1-trichloroethane 0.01
    2-aminoethanol 6.65
    morpholine-4-carbaldehyde 20.04
    sulfolane 7.54
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.41
    n-hexyl acetate 0.19
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.3
    sec-butyl acetate 0.02
    tert-butyl acetate 0.06
    decalin 0.0
    glycerin 34.88
    diglyme 7.36
    acrylic acid 2.43
    isopropyl myristate 0.05
    n-butyric acid 0.46
    acetyl acetate 0.06
    di(2-ethylhexyl) phthalate 0.17
    ethyl propionate 0.05
    nitromethane 5.02
    1,2-diethoxyethane 0.4
    benzonitrile 0.06
    trioctyl phosphate 0.12
    1-bromopropane 0.02
    gamma-valerolactone 9.67
    n-decanol 0.12
    triethyl phosphate 0.06
    4-methyl-2-pentanol 0.04
    propionitrile 0.1
    vinylene carbonate 0.37
    1,1,2-trichlorotrifluoroethane 6.33
    DMS 0.17
    cumene 0.0
    2-octanol 0.1
    2-hexanone 0.09
    octyl acetate 0.13
    limonene 0.02
    1,2-dimethoxyethane 3.01
    ethyl orthosilicate 0.05
    tributyl phosphate 0.09
    diacetone alcohol 0.63
    N,N-dimethylaniline 0.06
    acrylonitrile 0.28
    aniline 0.12
    1,3-propanediol 4.76
    bromobenzene 0.01
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.1
    2-methyl-cyclohexyl acetate 0.05
    tetrabutyl urea 0.25
    diisobutyl methanol 0.02
    2-phenylethanol 0.09
    styrene 0.01
    dioctyl adipate 0.18
    dimethyl sulfate 1.58
    ethyl butyrate 0.05
    methyl lactate 2.54
    butyl lactate 0.63
    diethyl carbonate 0.03
    propanediol butyl ether 5.24
    triethyl orthoformate 0.1
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.48
    morpholine 3.75
    tert-butylamine 0.02
    n-dodecanol 0.07
    dimethoxymethane 4.3
    ethylene carbonate 0.21
    cyrene 4.13
    2-ethoxyethyl acetate 0.52
    2-ethylhexyl acetate 0.03
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.19
    dibutyl ether 0.08
    2,6-dimethyl-4-heptanol 0.02
    DEF 0.75
    dimethyl isosorbide 2.38
    tetrachloroethylene 0.07
    eugenol 0.89
    triacetin 0.66
    span 80 2.4
    1,4-butanediol 1.4
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.08
    methyl formate 3.86
    2-methyl-1-butanol 0.18
    n-decane 0.01
    butyronitrile 0.06
    3,7-dimethyl-1-octanol 0.07
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.42
    tetrahydropyran 0.33
    tert-amyl methyl ether 0.08
    2,5,8-trioxanonane 5.1
    1-hexene 0.01
    2-isopropoxyethanol 1.29
    2,2,2-trifluoroethanol 1.68
    methyl butyrate 0.1

    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