3-O-Acetylfalcarindiol

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  • Identifiers

    CAS number
    111264-34-7

    Molecular formula
    C19H26O3

    SMILES
    CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)OC(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Green 39.95%
    Sweet 31.85%
    Floral 30.29%
    Fresh 29.91%
    Violet 29.07%
    Citrus 26.03%
    Metallic 24.91%
    Spicy 24.74%
    Fatty 23.94%
    Oily 23.58%

     

    Flavor
    Bitter 73.28%
    Odorless 29.69%
    Bland 26.05%
    Nitrile 20.17%
    Cedarleaf 19.48%
    Mild 19.17%
    Oriental 19.07%
    Heather 18.79%
    Sweet-like 18.62%
    Parsley 18.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    5.81 (weak acid)

    Molecular weight
    302.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    324°C

    Flash point

    • 185.67 ˚C est.

  • Synonyms

    • Falcarindiol 3-acetate
    • 3-O-Acetylfalcarindiol
    • CHEBI:196274
    • DTXSID601314224
    • (3R,8S,9Z)-8-Hydroxyheptadeca-1,9-diene-4,6-diyn-3-yl acetate
    • [(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
    • 111264-34-7
    • 111264-34-7

  • Applications

    3-O-Acetylfalcarindiol, CAS 111264-34-7, is primarily viewed as an organic synthesis intermediate and building block, particularly for polyynes with potential biological activity. In pharmaceutical and agrochemical research, it serves as a scaffold for developing lead compounds with potential antimicrobial/antifungal properties and as a basis for synthesizing related derivatives for early-stage studies. It is also used as a synthetic reference material for organic synthesis workflows in both academic and industrial settings and may be considered as a starting point for new compound development in research programs. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 245.5
    methanol 357.3
    isopropanol 139.62
    water 0.03
    ethyl acetate 243.16
    n-propanol 163.36
    acetone 518.93
    n-butanol 125.93
    acetonitrile 129.74
    DMF 689.94
    toluene 62.47
    isobutanol 103.3
    1,4-dioxane 217.3
    methyl acetate 212.18
    THF 743.81
    2-butanone 321.04
    n-pentanol 129.34
    sec-butanol 124.04
    n-hexane 7.16
    ethylene glycol 29.01
    NMP 470.71
    cyclohexane 11.13
    DMSO 1473.74
    n-butyl acetate 162.08
    n-octanol 38.39
    chloroform 332.96
    n-propyl acetate 178.59
    acetic acid 213.86
    dichloromethane 422.79
    cyclohexanone 405.15
    propylene glycol 72.47
    isopropyl acetate 160.59
    DMAc 769.84
    2-ethoxyethanol 254.77
    isopentanol 114.37
    n-heptane 3.65
    ethyl formate 106.27
    1,2-dichloroethane 363.05
    n-hexanol 90.43
    2-methoxyethanol 345.76
    isobutyl acetate 120.09
    tetrachloromethane 38.13
    n-pentyl acetate 99.56
    transcutol 819.28
    n-heptanol 37.42
    ethylbenzene 42.35
    MIBK 174.64
    2-propoxyethanol 219.66
    tert-butanol 170.43
    MTBE 153.26
    2-butoxyethanol 118.18
    propionic acid 135.54
    o-xylene 47.6
    formic acid 68.81
    diethyl ether 147.09
    m-xylene 49.19
    p-xylene 51.58
    chlorobenzene 101.11
    dimethyl carbonate 91.06
    n-octane 2.46
    formamide 124.27
    cyclopentanone 562.36
    2-pentanone 283.06
    anisole 124.82
    cyclopentyl methyl ether 247.47
    gamma-butyrolactone 459.28
    1-methoxy-2-propanol 281.74
    pyridine 206.34
    3-pentanone 192.35
    furfural 311.08
    n-dodecane 2.71
    diethylene glycol 163.41
    diisopropyl ether 40.78
    tert-amyl alcohol 144.72
    acetylacetone 375.47
    n-hexadecane 3.12
    acetophenone 145.8
    methyl propionate 207.83
    isopentyl acetate 148.26
    trichloroethylene 535.13
    n-nonanol 36.77
    cyclohexanol 119.42
    benzyl alcohol 105.19
    2-ethylhexanol 55.72
    isooctanol 36.44
    dipropyl ether 68.27
    1,2-dichlorobenzene 103.26
    ethyl lactate 88.24
    propylene carbonate 215.2
    n-methylformamide 200.37
    2-pentanol 82.65
    n-pentane 4.55
    1-propoxy-2-propanol 154.4
    1-methoxy-2-propyl acetate 197.14
    2-(2-methoxypropoxy) propanol 153.38
    mesitylene 31.63
    ε-caprolactone 286.85
    p-cymene 28.18
    epichlorohydrin 546.86
    1,1,1-trichloroethane 207.9
    2-aminoethanol 86.19
    morpholine-4-carbaldehyde 350.62
    sulfolane 702.57
    2,2,4-trimethylpentane 6.78
    2-methyltetrahydrofuran 352.31
    n-hexyl acetate 130.7
    isooctane 4.57
    2-(2-butoxyethoxy)ethanol 202.23
    sec-butyl acetate 123.76
    tert-butyl acetate 200.61
    decalin 10.89
    glycerin 96.71
    diglyme 385.12
    acrylic acid 102.0
    isopropyl myristate 49.22
    n-butyric acid 199.49
    acetyl acetate 142.53
    di(2-ethylhexyl) phthalate 57.95
    ethyl propionate 142.19
    nitromethane 433.0
    1,2-diethoxyethane 199.11
    benzonitrile 105.96
    trioctyl phosphate 37.61
    1-bromopropane 150.62
    gamma-valerolactone 525.29
    n-decanol 26.99
    triethyl phosphate 65.44
    4-methyl-2-pentanol 55.37
    propionitrile 102.94
    vinylene carbonate 162.6
    1,1,2-trichlorotrifluoroethane 358.0
    DMS 127.03
    cumene 33.47
    2-octanol 27.19
    2-hexanone 187.39
    octyl acetate 62.57
    limonene 45.36
    1,2-dimethoxyethane 377.23
    ethyl orthosilicate 62.45
    tributyl phosphate 54.59
    diacetone alcohol 245.55
    N,N-dimethylaniline 90.42
    acrylonitrile 125.57
    aniline 101.36
    1,3-propanediol 123.27
    bromobenzene 103.29
    dibromomethane 247.7
    1,1,2,2-tetrachloroethane 456.32
    2-methyl-cyclohexyl acetate 108.21
    tetrabutyl urea 78.24
    diisobutyl methanol 36.32
    2-phenylethanol 90.34
    styrene 54.18
    dioctyl adipate 95.2
    dimethyl sulfate 198.31
    ethyl butyrate 118.62
    methyl lactate 116.74
    butyl lactate 103.22
    diethyl carbonate 79.59
    propanediol butyl ether 127.19
    triethyl orthoformate 88.59
    p-tert-butyltoluene 28.14
    methyl 4-tert-butylbenzoate 119.3
    morpholine 340.36
    tert-butylamine 76.67
    n-dodecanol 21.12
    dimethoxymethane 365.7
    ethylene carbonate 135.81
    cyrene 153.7
    2-ethoxyethyl acetate 175.72
    2-ethylhexyl acetate 109.55
    1,2,4-trichlorobenzene 127.97
    4-methylpyridine 208.52
    dibutyl ether 69.95
    2,6-dimethyl-4-heptanol 36.32
    DEF 273.68
    dimethyl isosorbide 256.86
    tetrachloroethylene 242.7
    eugenol 119.39
    triacetin 170.88
    span 80 122.72
    1,4-butanediol 63.79
    1,1-dichloroethane 242.68
    2-methyl-1-pentanol 114.86
    methyl formate 138.01
    2-methyl-1-butanol 108.02
    n-decane 4.35
    butyronitrile 112.34
    3,7-dimethyl-1-octanol 49.44
    1-chlorooctane 28.57
    1-chlorotetradecane 11.44
    n-nonane 3.69
    undecane 3.34
    tert-butylcyclohexane 10.21
    cyclooctane 3.07
    cyclopentanol 137.2
    tetrahydropyran 274.3
    tert-amyl methyl ether 122.62
    2,5,8-trioxanonane 261.32
    1-hexene 47.26
    2-isopropoxyethanol 172.58
    2,2,2-trifluoroethanol 58.36
    methyl butyrate 203.4

    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