Batatasin Iii

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  • Identifiers

    CAS number
    56684-87-8

    Molecular formula
    C15H16O3

    SMILES
    COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 58.72%
    Fruity 47.32%
    Sweet 43.59%
    Woody 40.48%
    Spicy 39.64%
    Floral 38.66%
    Animal 36.54%
    Balsamic 30.12%
    Dry 28.76%
    Medicinal 27.94%

     

    Flavor
    Bitter 54.51%
    Phenolic 35.47%
    Woody 30.04%
    Medicinal 25.25%
    Musty 23.2%
    Thymol 23.06%
    Flat 22.94%
    Eugenol 22.92%
    Mild 22.9%
    Creosote 22.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    11.16 (strong base)

    Molecular weight
    244.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    441°C

    Melting point expt.

    • 93.5 - 94.5 °C

    Flash point

    • 192.33 ˚C est.

  • Synonyms

    • batatasin III
    • 56684-87-8
    • 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol
    • 89H85UDY3J
    • DTXSID00904195
    • 3-(2-(3-Hydroxyphenyl)ethyl)-5-methoxyphenol
    • RefChem:1077757
    • DTXCID201333288
    • 1-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane
    • 3,3'-dihydroxy-5-methoxybibenzyl
    • 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol
    • Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-
    • BatatasinIII
    • Batatacin III
    • Batatasin III (4)
    • 3-(3-Hydroxyphenethyl)-5-methoxyphenol
    • CHEMBL450788
    • orb1297447
    • SCHEMBL11505373
    • SCHEMBL29352616
    • SCHEMBL29629601
    • CHEBI:174263
    • 5,3'-dihydroxy-3-methoxybibenzyl
    • BDBM246487
    • EX-A6688
    • GCA68487
    • MFCD18973755
    • MSK181281
    • AKOS028112322
    • EBC-618369
    • MS-23458
    • DB-290684
    • HY-122965
    • CS-0090764
    • NS00097305
    • D85191
    • 3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9CI
    • 56684-87-8

  • Applications

    Batatasin Iii, CAS 56684-87-8, is a natural product that is primarily employed as an organic synthesis intermediate and building block for related compounds; it is used as an analytical reference standard in natural product and organic-chemical analysis; it serves as a research reagent in natural product chemistry and medicinal chemistry, supporting structure-activity studies and analog development; in pharmaceutical research, it is often used as a starting scaffold for lead discovery and early-stage compound libraries, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 199.69
    methanol 215.29
    isopropanol 140.68
    water 0.04
    ethyl acetate 177.6
    n-propanol 156.14
    acetone 543.75
    n-butanol 95.54
    acetonitrile 187.01
    DMF 234.72
    toluene 19.32
    isobutanol 66.51
    1,4-dioxane 410.17
    methyl acetate 196.93
    THF 1390.85
    2-butanone 273.72
    n-pentanol 65.39
    sec-butanol 90.85
    n-hexane 1.1
    ethylene glycol 64.72
    NMP 64.64
    cyclohexane 1.4
    DMSO 1622.18
    n-butyl acetate 53.61
    n-octanol 23.13
    chloroform 90.57
    n-propyl acetate 66.92
    acetic acid 106.09
    dichloromethane 51.09
    cyclohexanone 140.76
    propylene glycol 171.72
    isopropyl acetate 74.89
    DMAc 244.81
    2-ethoxyethanol 226.08
    isopentanol 61.12
    n-heptane 1.69
    ethyl formate 64.98
    1,2-dichloroethane 88.02
    n-hexanol 61.51
    2-methoxyethanol 445.48
    isobutyl acetate 42.11
    tetrachloromethane 6.63
    n-pentyl acetate 26.17
    transcutol 458.95
    n-heptanol 24.77
    ethylbenzene 10.3
    MIBK 79.34
    2-propoxyethanol 193.82
    tert-butanol 200.36
    MTBE 114.21
    2-butoxyethanol 73.65
    propionic acid 100.28
    o-xylene 10.29
    formic acid 44.22
    diethyl ether 131.62
    m-xylene 12.66
    p-xylene 11.76
    chlorobenzene 22.16
    dimethyl carbonate 68.27
    n-octane 1.01
    formamide 120.04
    cyclopentanone 333.76
    2-pentanone 163.7
    anisole 62.77
    cyclopentyl methyl ether 124.62
    gamma-butyrolactone 276.31
    1-methoxy-2-propanol 312.09
    pyridine 96.72
    3-pentanone 102.52
    furfural 126.74
    n-dodecane 1.49
    diethylene glycol 196.97
    diisopropyl ether 20.32
    tert-amyl alcohol 99.8
    acetylacetone 203.24
    n-hexadecane 1.72
    acetophenone 47.99
    methyl propionate 143.98
    isopentyl acetate 52.88
    trichloroethylene 139.19
    n-nonanol 23.45
    cyclohexanol 54.05
    benzyl alcohol 48.81
    2-ethylhexanol 30.24
    isooctanol 21.24
    dipropyl ether 42.82
    1,2-dichlorobenzene 20.72
    ethyl lactate 49.86
    propylene carbonate 78.05
    n-methylformamide 154.17
    2-pentanol 51.0
    n-pentane 0.74
    1-propoxy-2-propanol 118.38
    1-methoxy-2-propyl acetate 101.2
    2-(2-methoxypropoxy) propanol 84.75
    mesitylene 8.49
    ε-caprolactone 95.4
    p-cymene 10.21
    epichlorohydrin 359.48
    1,1,1-trichloroethane 55.62
    2-aminoethanol 139.89
    morpholine-4-carbaldehyde 153.56
    sulfolane 314.01
    2,2,4-trimethylpentane 1.68
    2-methyltetrahydrofuran 255.14
    n-hexyl acetate 43.86
    isooctane 1.68
    2-(2-butoxyethoxy)ethanol 129.87
    sec-butyl acetate 42.12
    tert-butyl acetate 93.7
    decalin 1.95
    glycerin 187.43
    diglyme 230.26
    acrylic acid 74.13
    isopropyl myristate 21.56
    n-butyric acid 102.43
    acetyl acetate 69.59
    di(2-ethylhexyl) phthalate 20.38
    ethyl propionate 63.0
    nitromethane 334.49
    1,2-diethoxyethane 102.88
    benzonitrile 36.11
    trioctyl phosphate 16.15
    1-bromopropane 31.95
    gamma-valerolactone 279.85
    n-decanol 18.8
    triethyl phosphate 29.95
    4-methyl-2-pentanol 34.15
    propionitrile 109.78
    vinylene carbonate 60.51
    1,1,2-trichlorotrifluoroethane 182.69
    DMS 53.03
    cumene 9.06
    2-octanol 15.28
    2-hexanone 75.14
    octyl acetate 25.98
    limonene 14.46
    1,2-dimethoxyethane 304.36
    ethyl orthosilicate 27.62
    tributyl phosphate 21.69
    diacetone alcohol 150.61
    N,N-dimethylaniline 30.41
    acrylonitrile 123.26
    aniline 46.32
    1,3-propanediol 187.78
    bromobenzene 18.28
    dibromomethane 33.63
    1,1,2,2-tetrachloroethane 130.46
    2-methyl-cyclohexyl acetate 38.8
    tetrabutyl urea 28.98
    diisobutyl methanol 21.6
    2-phenylethanol 47.87
    styrene 12.82
    dioctyl adipate 34.84
    dimethyl sulfate 115.88
    ethyl butyrate 45.32
    methyl lactate 86.71
    butyl lactate 34.44
    diethyl carbonate 34.85
    propanediol butyl ether 70.92
    triethyl orthoformate 38.31
    p-tert-butyltoluene 10.69
    methyl 4-tert-butylbenzoate 48.79
    morpholine 461.56
    tert-butylamine 62.21
    n-dodecanol 14.85
    dimethoxymethane 335.9
    ethylene carbonate 56.01
    cyrene 67.41
    2-ethoxyethyl acetate 58.99
    2-ethylhexyl acetate 35.28
    1,2,4-trichlorobenzene 30.32
    4-methylpyridine 64.47
    dibutyl ether 33.48
    2,6-dimethyl-4-heptanol 21.6
    DEF 79.7
    dimethyl isosorbide 126.34
    tetrachloroethylene 54.84
    eugenol 52.04
    triacetin 56.64
    span 80 55.29
    1,4-butanediol 56.05
    1,1-dichloroethane 63.42
    2-methyl-1-pentanol 45.49
    methyl formate 104.92
    2-methyl-1-butanol 49.64
    n-decane 2.38
    butyronitrile 76.38
    3,7-dimethyl-1-octanol 27.14
    1-chlorooctane 12.79
    1-chlorotetradecane 5.54
    n-nonane 1.94
    undecane 1.84
    tert-butylcyclohexane 2.38
    cyclooctane 0.66
    cyclopentanol 82.55
    tetrahydropyran 261.83
    tert-amyl methyl ether 62.41
    2,5,8-trioxanonane 164.25
    1-hexene 9.82
    2-isopropoxyethanol 125.33
    2,2,2-trifluoroethanol 33.68
    methyl butyrate 71.98

    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