Sedanolide

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  • Identifiers

    CAS number
    6415-59-4

    Molecular formula
    C12H18O2

    SMILES
    CCCCC1C2CCCC=C2C(=O)O1

  • Odor profile

    Herbal 68.35%
    Lactonic 51.84%
    Celery 51.17%
    Spicy 50.53%
    Coconut 47.14%
    Jasmin 43.45%
    Green 42.17%
    Mint 35.54%
    Coumarinic 34.19%
    Floral 31.49%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.61 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Melting point expt.

    • 34.5 - 35 °C

    Flash point est.
    142.98 ˚C

  • Synonyms

    • Sedanolide
    • 6415-59-4
    • 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
    • trans-Sedanolide
    • Sedanolid
    • CCRIS 7108
    • trans-Neocnidilide
    • Sedanolide, trans-
    • 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
    • 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-
    • 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one
    • 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 9CI
    • SCHEMBL7651293
    • 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-
    • CHEMBL2165230
    • CHEBI:167849
    • DTXSID001027843
    • EAA56733
    • HY-N2114
    • MFCD00171327
    • AKOS006281161
    • FS41667
    • AC-34894
    • MS-23054
    • DB-054619
    • CS-0018635
    • NS00018347
    • 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzouran-1-one
    • 3-butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one
    • Q21099594

  • Applications

    Sedanolide (CAS 6415-59-4) is a celery-like phthalide occurring naturally in celery seed and lovage, widely used as a flavor ingredient to impart characteristic celery/lovage notes with green, herbal and slightly spicy nuances to soups, broths, sauces, savory snacks, seasonings, plant-based meats, tomato juice and savory cocktails; in fragrance and household applications it helps build green–vegetal, bouillon and spicy accords for soaps, detergents and personal care; in analytics and quality control it serves as an aroma marker/reference standard for celery seed oil to support flavor profiling, raw-material verification and studies on odor thresholds and stereoisomers; additionally, at R&D scale, sedanolide is employed as a versatile building block for preparing related phthalide derivatives and as a model compound for investigating flavor stability under heat, light and complex food matrices.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1413.08
    methanol 1419.78
    isopropanol 1316.65
    water 0.25
    ethyl acetate 1197.6
    n-propanol 1322.45
    acetone 1430.75
    n-butanol 1240.92
    acetonitrile 1131.5
    DMF 1858.33
    toluene 973.91
    isobutanol 1082.68
    1,4-dioxane 1914.6
    methyl acetate 958.48
    THF 1928.68
    2-butanone 1319.01
    n-pentanol 724.83
    sec-butanol 1133.47
    n-hexane 71.15
    ethylene glycol 187.97
    NMP 1118.94
    cyclohexane 204.18
    DMSO 1059.69
    n-butyl acetate 1045.42
    n-octanol 353.45
    chloroform 4040.07
    n-propyl acetate 666.77
    acetic acid 810.55
    dichloromethane 3144.55
    cyclohexanone 1817.06
    propylene glycol 312.6
    isopropyl acetate 906.46
    DMAc 966.22
    2-ethoxyethanol 769.81
    isopentanol 1093.76
    n-heptane 32.68
    ethyl formate 777.95
    1,2-dichloroethane 2047.03
    n-hexanol 876.7
    2-methoxyethanol 1352.49
    isobutyl acetate 481.57
    tetrachloromethane 406.56
    n-pentyl acetate 665.36
    transcutol 3332.07
    n-heptanol 335.36
    ethylbenzene 385.84
    MIBK 718.15
    2-propoxyethanol 1138.96
    tert-butanol 1068.77
    MTBE 1078.87
    2-butoxyethanol 580.39
    propionic acid 742.95
    o-xylene 417.94
    formic acid 232.55
    diethyl ether 1207.45
    m-xylene 528.04
    p-xylene 459.81
    chlorobenzene 1333.16
    dimethyl carbonate 395.84
    n-octane 22.59
    formamide 394.74
    cyclopentanone 1547.44
    2-pentanone 1155.14
    anisole 707.58
    cyclopentyl methyl ether 989.64
    gamma-butyrolactone 1454.72
    1-methoxy-2-propanol 1090.73
    pyridine 2252.74
    3-pentanone 773.92
    furfural 1349.08
    n-dodecane 27.44
    diethylene glycol 769.46
    diisopropyl ether 339.78
    tert-amyl alcohol 827.04
    acetylacetone 999.67
    n-hexadecane 33.15
    acetophenone 616.09
    methyl propionate 844.45
    isopentyl acetate 994.29
    trichloroethylene 3478.97
    n-nonanol 300.21
    cyclohexanol 1106.07
    benzyl alcohol 645.42
    2-ethylhexanol 414.63
    isooctanol 291.2
    dipropyl ether 322.67
    1,2-dichlorobenzene 1034.86
    ethyl lactate 289.4
    propylene carbonate 981.98
    n-methylformamide 923.59
    2-pentanol 834.97
    n-pentane 90.74
    1-propoxy-2-propanol 761.12
    1-methoxy-2-propyl acetate 825.97
    2-(2-methoxypropoxy) propanol 574.98
    mesitylene 316.21
    ε-caprolactone 1512.01
    p-cymene 190.29
    epichlorohydrin 2012.05
    1,1,1-trichloroethane 1464.43
    2-aminoethanol 505.12
    morpholine-4-carbaldehyde 1316.43
    sulfolane 1204.56
    2,2,4-trimethylpentane 52.59
    2-methyltetrahydrofuran 1531.81
    n-hexyl acetate 891.21
    isooctane 51.1
    2-(2-butoxyethoxy)ethanol 910.46
    sec-butyl acetate 507.1
    tert-butyl acetate 736.78
    decalin 84.4
    glycerin 384.38
    diglyme 1343.79
    acrylic acid 608.61
    isopropyl myristate 286.42
    n-butyric acid 1332.77
    acetyl acetate 634.15
    di(2-ethylhexyl) phthalate 284.67
    ethyl propionate 530.01
    nitromethane 1145.81
    1,2-diethoxyethane 1011.96
    benzonitrile 1206.25
    trioctyl phosphate 193.56
    1-bromopropane 1260.85
    gamma-valerolactone 1717.98
    n-decanol 215.65
    triethyl phosphate 201.96
    4-methyl-2-pentanol 461.6
    propionitrile 1145.95
    vinylene carbonate 1009.14
    1,1,2-trichlorotrifluoroethane 1114.19
    DMS 637.45
    cumene 239.57
    2-octanol 263.68
    2-hexanone 667.36
    octyl acetate 357.59
    limonene 258.48
    1,2-dimethoxyethane 1164.62
    ethyl orthosilicate 201.83
    tributyl phosphate 247.17
    diacetone alcohol 680.58
    N,N-dimethylaniline 378.41
    acrylonitrile 1261.51
    aniline 1114.64
    1,3-propanediol 812.71
    bromobenzene 1499.22
    dibromomethane 2072.84
    1,1,2,2-tetrachloroethane 2649.46
    2-methyl-cyclohexyl acetate 370.62
    tetrabutyl urea 309.02
    diisobutyl methanol 233.08
    2-phenylethanol 689.62
    styrene 570.52
    dioctyl adipate 352.95
    dimethyl sulfate 412.66
    ethyl butyrate 466.82
    methyl lactate 412.42
    butyl lactate 445.86
    diethyl carbonate 342.66
    propanediol butyl ether 640.18
    triethyl orthoformate 328.91
    p-tert-butyltoluene 175.11
    methyl 4-tert-butylbenzoate 461.82
    morpholine 2232.39
    tert-butylamine 644.61
    n-dodecanol 162.61
    dimethoxymethane 1083.48
    ethylene carbonate 909.15
    cyrene 398.22
    2-ethoxyethyl acetate 844.2
    2-ethylhexyl acetate 694.21
    1,2,4-trichlorobenzene 1103.52
    4-methylpyridine 2169.79
    dibutyl ether 468.39
    2,6-dimethyl-4-heptanol 233.08
    DEF 1160.38
    dimethyl isosorbide 744.77
    tetrachloroethylene 1564.91
    eugenol 525.06
    triacetin 564.75
    span 80 500.62
    1,4-butanediol 318.29
    1,1-dichloroethane 2175.51
    2-methyl-1-pentanol 675.92
    methyl formate 626.92
    2-methyl-1-butanol 1025.7
    n-decane 43.04
    butyronitrile 1350.77
    3,7-dimethyl-1-octanol 379.69
    1-chlorooctane 253.06
    1-chlorotetradecane 102.58
    n-nonane 38.58
    undecane 33.07
    tert-butylcyclohexane 67.07
    cyclooctane 57.16
    cyclopentanol 948.57
    tetrahydropyran 2169.81
    tert-amyl methyl ether 593.87
    2,5,8-trioxanonane 879.11
    1-hexene 356.13
    2-isopropoxyethanol 550.38
    2,2,2-trifluoroethanol 254.69
    methyl butyrate 764.69

    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
Carrot seed (France) 1 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.08%
Parsley absolute (Egypt) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 1.22%
Parsley herb (Egypt) 1 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 0.33%
Parsley seed (Egypt) 8000-68-8 Petroselinum crispum (Miller) A.W. Hill (P. sativum Hoffm.), fam. Apiaceae 2.84%
Snakeroot, Canadian 8016-69-1 Asarum canadense L., fam. Aristolochiaceae 0.28%
Carrot seed (France) 4 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.15%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 5.0%
Carrot seed (France) 3 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.08%
Celery seed (India) 2 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 3.67%
Celery leaf/stem (Libya) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 24.4%
Celery seed (Egypt) 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 17.28%
Celery seed (China) 3a 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 2.5%
Celery seed (China) 3b 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 28.84%
Lovage root (Lithuania) 8016-31-7 Levisticum officinale Koch, fam. Apiaceae (Umbelliferae) 9.98%
Celery seed (India) 5 8015-90-5 Apium graveolens L., fam. Apiaceae (Umbelliferae) 0.25%