1-Oxacyclotridec-3-EN-2-one

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  • Identifiers

    CAS number
    98330-96-2

    Molecular formula
    C12H20O2

    SMILES
    C1CCCCC=CC(=O)OCCCC1

  • Odor profile

    Fragrance
    Sweet 73.91%
    Fruity 73.72%
    Musk 72.59%
    Animal 49.13%
    Waxy 47.7%
    Powdery 45.38%
    Coumarinic 41.83%
    Coconut 38.47%
    Tobacco 35.58%
    Amber 35.29%

     

    Flavor
    Fruity 34.59%
    Animal 27.89%
    Minty 27.67%
    Shrimp 21.18%
    Musk 20.31%
    Alkaline 19.1%
    Maple syrup 18.92%
    Ripe apricot 18.86%
    Terpentine 18.7%
    Fatty 18.64%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    11.89 (strong base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    302°C

    Flash point

    • 145.13 ˚C est.

  • Synonyms

    • 1-OXACYCLOTRIDEC-3-EN-2-ONE
    • 98330-96-2
    • DTXSID10738286

  • Applications

    1-Oxacyclotridec-3-EN-2-one (CAS 98330-96-2) is a cyclic lactone that may serve as a fragrance ingredient and a chemical intermediate in a range of industrial processes: in perfumery it is evaluated as an aromatic odorant or fixative; for flavor applications it may be explored as a low-volatility aroma compound; in cosmetics and personal care it can act as a fragrance additive within formulations; in polymers and plastics it can function as a monomer or co-monomer for ring-opening polymerization to yield specialty polyesters; in coatings and inks it may be used as an odorant contributor or as an intermediate in resin syntheses; in cleaning products it can provide scent as part of fragrance systems; and as a general industrial intermediate it supports synthesis of lactone-derived chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1351.98
    methanol 1342.49
    isopropanol 1131.41
    water 0.05
    ethyl acetate 1111.83
    n-propanol 1144.35
    acetone 1721.53
    n-butanol 992.06
    acetonitrile 1017.52
    DMF 2042.26
    toluene 1162.73
    isobutanol 819.49
    1,4-dioxane 1444.35
    methyl acetate 838.11
    THF 2456.08
    2-butanone 1223.62
    n-pentanol 680.38
    sec-butanol 943.08
    n-hexane 263.24
    ethylene glycol 144.39
    NMP 1578.07
    cyclohexane 550.73
    DMSO 2954.34
    n-butyl acetate 1051.81
    n-octanol 378.06
    chloroform 3939.41
    n-propyl acetate 818.2
    acetic acid 955.77
    dichloromethane 3973.79
    cyclohexanone 2179.33
    propylene glycol 300.45
    isopropyl acetate 646.28
    DMAc 1044.01
    2-ethoxyethanol 605.77
    isopentanol 798.6
    n-heptane 158.23
    ethyl formate 752.23
    1,2-dichloroethane 2362.01
    n-hexanol 744.23
    2-methoxyethanol 1062.65
    isobutyl acetate 436.0
    tetrachloromethane 471.04
    n-pentyl acetate 656.84
    transcutol 2875.68
    n-heptanol 320.11
    ethylbenzene 464.1
    MIBK 602.75
    2-propoxyethanol 815.61
    tert-butanol 957.72
    MTBE 690.7
    2-butoxyethanol 544.85
    propionic acid 882.28
    o-xylene 485.97
    formic acid 192.19
    diethyl ether 1060.95
    m-xylene 591.65
    p-xylene 529.4
    chlorobenzene 1434.51
    dimethyl carbonate 300.29
    n-octane 55.81
    formamide 402.14
    cyclopentanone 2259.0
    2-pentanone 1211.04
    anisole 697.76
    cyclopentyl methyl ether 1202.31
    gamma-butyrolactone 2280.52
    1-methoxy-2-propanol 857.39
    pyridine 2432.73
    3-pentanone 730.71
    furfural 1907.91
    n-dodecane 38.98
    diethylene glycol 461.73
    diisopropyl ether 283.15
    tert-amyl alcohol 735.3
    acetylacetone 1008.39
    n-hexadecane 46.68
    acetophenone 698.93
    methyl propionate 802.26
    isopentyl acetate 782.42
    trichloroethylene 4107.47
    n-nonanol 310.53
    cyclohexanol 1189.51
    benzyl alcohol 623.16
    2-ethylhexanol 448.85
    isooctanol 267.21
    dipropyl ether 628.77
    1,2-dichlorobenzene 1102.29
    ethyl lactate 291.16
    propylene carbonate 1214.88
    n-methylformamide 1007.61
    2-pentanol 725.98
    n-pentane 239.15
    1-propoxy-2-propanol 734.02
    1-methoxy-2-propyl acetate 661.85
    2-(2-methoxypropoxy) propanol 483.23
    mesitylene 325.41
    ε-caprolactone 1465.97
    p-cymene 257.2
    epichlorohydrin 2361.01
    1,1,1-trichloroethane 1683.46
    2-aminoethanol 424.44
    morpholine-4-carbaldehyde 1278.1
    sulfolane 2530.25
    2,2,4-trimethylpentane 72.01
    2-methyltetrahydrofuran 1791.24
    n-hexyl acetate 855.63
    isooctane 64.46
    2-(2-butoxyethoxy)ethanol 763.47
    sec-butyl acetate 466.84
    tert-butyl acetate 568.6
    decalin 148.18
    glycerin 312.41
    diglyme 1307.89
    acrylic acid 707.42
    isopropyl myristate 293.66
    n-butyric acid 1324.02
    acetyl acetate 546.81
    di(2-ethylhexyl) phthalate 262.16
    ethyl propionate 619.08
    nitromethane 1468.14
    1,2-diethoxyethane 967.29
    benzonitrile 1132.09
    trioctyl phosphate 202.44
    1-bromopropane 1578.54
    gamma-valerolactone 2126.64
    n-decanol 216.41
    triethyl phosphate 238.74
    4-methyl-2-pentanol 339.63
    propionitrile 961.26
    vinylene carbonate 1125.13
    1,1,2-trichlorotrifluoroethane 1331.36
    DMS 500.6
    cumene 255.06
    2-octanol 256.95
    2-hexanone 791.03
    octyl acetate 372.61
    limonene 393.31
    1,2-dimethoxyethane 1120.67
    ethyl orthosilicate 230.59
    tributyl phosphate 262.24
    diacetone alcohol 600.13
    N,N-dimethylaniline 430.6
    acrylonitrile 1244.2
    aniline 1033.34
    1,3-propanediol 600.28
    bromobenzene 1740.27
    dibromomethane 2913.71
    1,1,2,2-tetrachloroethane 2991.01
    2-methyl-cyclohexyl acetate 446.36
    tetrabutyl urea 345.92
    diisobutyl methanol 269.96
    2-phenylethanol 529.81
    styrene 698.83
    dioctyl adipate 429.98
    dimethyl sulfate 483.69
    ethyl butyrate 647.7
    methyl lactate 367.39
    butyl lactate 467.05
    diethyl carbonate 404.84
    propanediol butyl ether 571.73
    triethyl orthoformate 399.0
    p-tert-butyltoluene 230.63
    methyl 4-tert-butylbenzoate 512.82
    morpholine 1912.95
    tert-butylamine 672.61
    n-dodecanol 161.9
    dimethoxymethane 960.03
    ethylene carbonate 905.79
    cyrene 425.91
    2-ethoxyethyl acetate 730.85
    2-ethylhexyl acetate 626.28
    1,2,4-trichlorobenzene 1184.08
    4-methylpyridine 2104.21
    dibutyl ether 615.56
    2,6-dimethyl-4-heptanol 269.96
    DEF 1103.28
    dimethyl isosorbide 792.07
    tetrachloroethylene 1889.7
    eugenol 479.96
    triacetin 651.84
    span 80 533.95
    1,4-butanediol 257.4
    1,1-dichloroethane 2089.48
    2-methyl-1-pentanol 551.84
    methyl formate 654.16
    2-methyl-1-butanol 722.49
    n-decane 72.28
    butyronitrile 1179.01
    3,7-dimethyl-1-octanol 375.87
    1-chlorooctane 344.62
    1-chlorotetradecane 116.62
    n-nonane 76.39
    undecane 50.44
    tert-butylcyclohexane 113.35
    cyclooctane 139.53
    cyclopentanol 1153.31
    tetrahydropyran 2232.21
    tert-amyl methyl ether 519.57
    2,5,8-trioxanonane 825.37
    1-hexene 766.0
    2-isopropoxyethanol 442.52
    2,2,2-trifluoroethanol 207.83
    methyl butyrate 940.96

    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