Foeniculin, (E)-

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  • Identifiers

    CAS number
    78259-41-3

    Molecular formula
    C14H18O

    SMILES
    C/C=C/C1=CC=C(C=C1)OCC=C(C)C

    Retention indicies (RI)

    • DB5: 1677.0

  • Odor profile

    Floral 74.88%
    Sweet 63.47%
    Herbal 58.4%
    Spicy 53.6%
    Green 45.4%
    Balsamic 39.65%
    Rose 35.72%
    Anisic 35.17%
    Fresh 34.18%
    Warm 30.25%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    9.33 (weak base)

    Molecular weight
    202.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    297°C

    Flash point est.
    120.1 ˚C

  • Synonyms

    • Foeniculin, (E)-
    • Foeniculin
    • 78259-41-3
    • (E)-Foeniculin
    • UNII-QO3391G00A
    • QO3391G00A
    • 1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
    • FOENICULIN (ETHER)
    • FOENICULIN [USP-RS]
    • DTXSID20228921
    • FOENICULIN (USP-RS)
    • BENZENE, 1-((3-METHYL-2-BUTENYL)OXY)-4-(1E)-1-PROPENYL-
    • BENZENE, 1-((3-METHYL-2-BUTEN-1-YL)OXY)-4-(1E)-1-PROPEN-1-YL-
    • BENZENE, 1-((3-METHYL-2-BUTENYL)OXY)-4-(1-PROPENYL)-, (E)-
    • Benzene, 1-[(3-methyl-2-buten-1-yl)oxy]-4-(1E)-1-propen-1-yl-
    • 1-(3-Methyl-2-butenoxy)-4-(1-propenyl)benzene
    • 3,3-Dimethyl allyl-p-propenyl phenyl ether
    • DTXCID70151412
    • CHEBI:228997
    • JGELFJUQMIUNOO-SNAWJCMRSA-N
    • Benzene, 1-(3-methyl-2-butenoxy)-4-(1-propenyl)-
    • Q27287387
    • 1-[(3-Methyl-2-butenyl)oxy]-4-[(1E)-1-propenyl]benzene #
    • (E)-1-((3-Methylbut-2-en-1-yl)oxy)-4-(prop-1-en-1-yl)benzene

  • Applications

    Foeniculin, (E)- (CAS 78259-41-3) is a plant-derived neolignan isolated from fennel (Foeniculum vulgare) and related species, used primarily as an analytical reference standard for HPLC/LC–MS method development, identification/quantitation, and quality control of botanicals, foods, and extracts; as a chemical marker in phytochemistry, chemotaxonomy, and studies of biosynthesis/metabolism; in biological screening (antioxidant, anti-inflammatory, antimicrobial, enzyme-modulating activities) and comparative SAR of E/Z isomers; and as a semisynthetic building block, a calibration standard in metabolomics/natural products analytics, and a model ligand in target-binding assays.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 473.45
    methanol 235.85
    isopropanol 364.04
    water 0.07
    ethyl acetate 1328.82
    n-propanol 411.17
    acetone 597.72
    n-butanol 530.45
    acetonitrile 596.03
    DMF 254.6
    toluene 865.14
    isobutanol 323.59
    1,4-dioxane 1906.06
    methyl acetate 762.96
    THF 1531.18
    2-butanone 753.61
    n-pentanol 425.75
    sec-butanol 495.97
    n-hexane 602.71
    ethylene glycol 41.47
    NMP 280.76
    cyclohexane 732.15
    DMSO 563.81
    n-butyl acetate 973.74
    n-octanol 206.76
    chloroform 3406.13
    n-propyl acetate 628.6
    acetic acid 370.56
    dichloromethane 2935.2
    cyclohexanone 892.83
    propylene glycol 130.86
    isopropyl acetate 691.86
    DMAc 462.07
    2-ethoxyethanol 493.23
    isopentanol 477.58
    n-heptane 241.68
    ethyl formate 292.59
    1,2-dichloroethane 1889.48
    n-hexanol 600.21
    2-methoxyethanol 504.68
    isobutyl acetate 427.23
    tetrachloromethane 382.14
    n-pentyl acetate 370.72
    transcutol 2728.74
    n-heptanol 198.79
    ethylbenzene 477.47
    MIBK 444.24
    2-propoxyethanol 645.37
    tert-butanol 593.74
    MTBE 1160.88
    2-butoxyethanol 309.26
    propionic acid 274.45
    o-xylene 397.05
    formic acid 49.39
    diethyl ether 2015.38
    m-xylene 444.3
    p-xylene 490.36
    chlorobenzene 783.16
    dimethyl carbonate 196.27
    n-octane 72.3
    formamide 91.78
    cyclopentanone 624.51
    2-pentanone 709.37
    anisole 717.72
    cyclopentyl methyl ether 908.48
    gamma-butyrolactone 577.36
    1-methoxy-2-propanol 457.29
    pyridine 1241.45
    3-pentanone 649.57
    furfural 582.86
    n-dodecane 45.1
    diethylene glycol 279.45
    diisopropyl ether 534.13
    tert-amyl alcohol 621.35
    acetylacetone 696.58
    n-hexadecane 53.7
    acetophenone 481.87
    methyl propionate 595.36
    isopentyl acetate 811.04
    trichloroethylene 2895.88
    n-nonanol 206.82
    cyclohexanol 560.88
    benzyl alcohol 365.01
    2-ethylhexanol 467.07
    isooctanol 183.37
    dipropyl ether 911.22
    1,2-dichlorobenzene 685.35
    ethyl lactate 192.37
    propylene carbonate 445.87
    n-methylformamide 111.8
    2-pentanol 495.49
    n-pentane 326.08
    1-propoxy-2-propanol 576.11
    1-methoxy-2-propyl acetate 735.47
    2-(2-methoxypropoxy) propanol 487.0
    mesitylene 282.06
    ε-caprolactone 759.85
    p-cymene 231.53
    epichlorohydrin 1292.57
    1,1,1-trichloroethane 1608.51
    2-aminoethanol 129.71
    morpholine-4-carbaldehyde 564.81
    sulfolane 633.73
    2,2,4-trimethylpentane 132.63
    2-methyltetrahydrofuran 1402.87
    n-hexyl acetate 560.98
    isooctane 98.85
    2-(2-butoxyethoxy)ethanol 643.04
    sec-butyl acetate 501.63
    tert-butyl acetate 685.24
    decalin 258.91
    glycerin 135.13
    diglyme 1250.67
    acrylic acid 194.51
    isopropyl myristate 261.77
    n-butyric acid 535.06
    acetyl acetate 685.05
    di(2-ethylhexyl) phthalate 194.14
    ethyl propionate 616.82
    nitromethane 516.51
    1,2-diethoxyethane 1424.19
    benzonitrile 473.51
    trioctyl phosphate 128.51
    1-bromopropane 1466.13
    gamma-valerolactone 729.72
    n-decanol 161.19
    triethyl phosphate 266.06
    4-methyl-2-pentanol 262.54
    propionitrile 472.03
    vinylene carbonate 379.49
    1,1,2-trichlorotrifluoroethane 646.5
    DMS 473.58
    cumene 271.88
    2-octanol 146.11
    2-hexanone 604.32
    octyl acetate 291.3
    limonene 381.29
    1,2-dimethoxyethane 997.64
    ethyl orthosilicate 285.19
    tributyl phosphate 197.3
    diacetone alcohol 458.23
    N,N-dimethylaniline 403.03
    acrylonitrile 372.53
    aniline 580.76
    1,3-propanediol 224.14
    bromobenzene 1059.46
    dibromomethane 2172.65
    1,1,2,2-tetrachloroethane 2590.98
    2-methyl-cyclohexyl acetate 467.74
    tetrabutyl urea 226.85
    diisobutyl methanol 257.6
    2-phenylethanol 417.96
    styrene 606.46
    dioctyl adipate 356.55
    dimethyl sulfate 224.96
    ethyl butyrate 671.69
    methyl lactate 164.05
    butyl lactate 227.44
    diethyl carbonate 456.06
    propanediol butyl ether 258.74
    triethyl orthoformate 464.76
    p-tert-butyltoluene 222.55
    methyl 4-tert-butylbenzoate 352.27
    morpholine 1852.29
    tert-butylamine 493.84
    n-dodecanol 134.8
    dimethoxymethane 477.64
    ethylene carbonate 361.63
    cyrene 276.96
    2-ethoxyethyl acetate 561.79
    2-ethylhexyl acetate 689.18
    1,2,4-trichlorobenzene 801.51
    4-methylpyridine 1001.55
    dibutyl ether 653.93
    2,6-dimethyl-4-heptanol 257.6
    DEF 620.73
    dimethyl isosorbide 705.26
    tetrachloroethylene 1366.67
    eugenol 310.78
    triacetin 516.68
    span 80 383.75
    1,4-butanediol 98.04
    1,1-dichloroethane 1649.7
    2-methyl-1-pentanol 475.91
    methyl formate 97.13
    2-methyl-1-butanol 489.98
    n-decane 82.98
    butyronitrile 593.89
    3,7-dimethyl-1-octanol 285.31
    1-chlorooctane 291.11
    1-chlorotetradecane 121.9
    n-nonane 90.6
    undecane 58.01
    tert-butylcyclohexane 209.82
    cyclooctane 256.82
    cyclopentanol 293.56
    tetrahydropyran 2175.06
    tert-amyl methyl ether 806.64
    2,5,8-trioxanonane 805.83
    1-hexene 1101.76
    2-isopropoxyethanol 407.35
    2,2,2-trifluoroethanol 88.31
    methyl butyrate 666.85

    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

Botanical

Name CAS Botanical Proportion
Star anise (China) 1 8007-70-3 Illicium verum Hooker fil., fam. Magnoliaceae (Illiciaceae) 5.1%
Star anise (China, Yunnan) 5 8007-70-3 Illicium verum Hooker fil., fam. Magnoliaceae (Illiciaceae) 0.5%
Star anise (Vietnam) 1 8007-70-3 Illicium verum Hooker fil., fam. Magnoliaceae (Illiciaceae) 0.55%
Star anise (China) 3 8007-70-3 Illicium verum Hooker fil., fam. Magnoliaceae (Illiciaceae) 14.56%
Star anise (China, Shangyou) 4 8007-70-3 Illicium verum Hooker fil., fam. Magnoliaceae (Illiciaceae) 0.89%
Fennel, bitter 2 8006-84-6 Foeniculum vulgare Miller, var. vulgare DC, fam. Apiaceae (Umbelliferae) 0.8%