1-Oxacyclotridec-10-EN-2-one

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  • Identifiers

    CAS number
    79894-05-6

    Molecular formula
    C12H20O2

    SMILES
    C1CCCC=CCCOC(=O)CCC1

    Safety labels

  • Odor profile

    Fragrance
    Musk 83.73%
    Sweet 74.1%
    Fruity 67.52%
    Animal 56.46%
    Waxy 54.03%
    Powdery 52.84%
    Amber 43.8%
    Fatty 39.87%
    Floral 37.1%
    Coumarinic 34.14%

     

    Flavor
    Fruity 45.38%
    Animal 31.34%
    Minty 29.79%
    Musk 23.23%
    Natural 22.42%
    Shrimp 21.23%
    Powdery 20.76%
    Alkaline 19.82%
    Beet 18.94%
    Plant 18.88%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    12.03 (strong base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Flash point

    • 142.6 ˚C est.

  • Synonyms

    • 1-OXACYCLOTRIDEC-10-EN-2-ONE
    • 79894-05-6
    • DTXSID50823448
    • RefChem:76808
    • DTXCID20774190
    • SCHEMBL14125364
    • 79894-05-6

  • Applications

    1-Oxacyclotridec-10-EN-2-one (CAS 79894-05-6) is primarily used as a fragrance ingredient and a synthetic odorant precursor in perfumery, contributing to macrocyclic lactone scent profiles. It is commonly evaluated as a building block for fragrance molecules and may be employed in cosmetics and personal care formulations as a fragrance component. It may also be used in household products and air-freshener formulations to impart aroma. In industrial manufacturing, it serves as a precursor for the synthesis of specialty lactones and fragrance derivatives. It can also find use in coatings and inks as a fragrance additive, depending on formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1208.0
    methanol 1294.1
    isopropanol 967.6
    water 0.1
    ethyl acetate 889.71
    n-propanol 1013.1
    acetone 1342.11
    n-butanol 850.28
    acetonitrile 930.27
    DMF 1509.18
    toluene 983.92
    isobutanol 711.53
    1,4-dioxane 1362.95
    methyl acetate 675.52
    THF 1933.01
    2-butanone 951.64
    n-pentanol 614.76
    sec-butanol 847.0
    n-hexane 260.23
    ethylene glycol 150.94
    NMP 1245.09
    cyclohexane 490.3
    DMSO 2516.97
    n-butyl acetate 801.67
    n-octanol 354.21
    chloroform 3347.82
    n-propyl acetate 651.08
    acetic acid 891.33
    dichloromethane 3248.48
    cyclohexanone 1604.31
    propylene glycol 278.06
    isopropyl acetate 521.26
    DMAc 909.69
    2-ethoxyethanol 564.88
    isopentanol 692.41
    n-heptane 149.69
    ethyl formate 587.56
    1,2-dichloroethane 1735.64
    n-hexanol 631.44
    2-methoxyethanol 881.94
    isobutyl acetate 376.96
    tetrachloromethane 416.41
    n-pentyl acetate 538.47
    transcutol 2992.56
    n-heptanol 280.75
    ethylbenzene 421.05
    MIBK 477.16
    2-propoxyethanol 707.27
    tert-butanol 879.38
    MTBE 638.87
    2-butoxyethanol 475.08
    propionic acid 751.03
    o-xylene 430.46
    formic acid 195.07
    diethyl ether 923.89
    m-xylene 505.58
    p-xylene 471.22
    chlorobenzene 1138.86
    dimethyl carbonate 246.78
    n-octane 51.34
    formamide 367.55
    cyclopentanone 1606.52
    2-pentanone 885.81
    anisole 638.28
    cyclopentyl methyl ether 978.63
    gamma-butyrolactone 1720.59
    1-methoxy-2-propanol 714.17
    pyridine 1919.82
    3-pentanone 588.06
    furfural 1445.99
    n-dodecane 38.44
    diethylene glycol 433.86
    diisopropyl ether 250.83
    tert-amyl alcohol 702.67
    acetylacetone 792.92
    n-hexadecane 45.08
    acetophenone 594.36
    methyl propionate 606.81
    isopentyl acetate 603.55
    trichloroethylene 3125.15
    n-nonanol 293.61
    cyclohexanol 1003.28
    benzyl alcohol 566.44
    2-ethylhexanol 379.43
    isooctanol 236.59
    dipropyl ether 543.02
    1,2-dichlorobenzene 891.25
    ethyl lactate 253.23
    propylene carbonate 919.85
    n-methylformamide 761.14
    2-pentanol 626.12
    n-pentane 223.07
    1-propoxy-2-propanol 610.77
    1-methoxy-2-propyl acetate 546.64
    2-(2-methoxypropoxy) propanol 475.43
    mesitylene 283.76
    ε-caprolactone 1118.77
    p-cymene 230.17
    epichlorohydrin 1775.55
    1,1,1-trichloroethane 1334.32
    2-aminoethanol 412.37
    morpholine-4-carbaldehyde 1078.43
    sulfolane 1887.02
    2,2,4-trimethylpentane 72.16
    2-methyltetrahydrofuran 1463.67
    n-hexyl acetate 752.67
    isooctane 62.2
    2-(2-butoxyethoxy)ethanol 747.41
    sec-butyl acetate 388.02
    tert-butyl acetate 477.66
    decalin 143.58
    glycerin 303.4
    diglyme 1208.14
    acrylic acid 617.39
    isopropyl myristate 262.29
    n-butyric acid 1078.42
    acetyl acetate 481.68
    di(2-ethylhexyl) phthalate 250.07
    ethyl propionate 507.15
    nitromethane 1197.44
    1,2-diethoxyethane 918.52
    benzonitrile 930.83
    trioctyl phosphate 185.49
    1-bromopropane 1237.62
    gamma-valerolactone 1570.97
    n-decanol 207.13
    triethyl phosphate 215.59
    4-methyl-2-pentanol 299.87
    propionitrile 807.33
    vinylene carbonate 868.62
    1,1,2-trichlorotrifluoroethane 1071.38
    DMS 455.3
    cumene 240.3
    2-octanol 225.32
    2-hexanone 638.02
    octyl acetate 339.85
    limonene 340.24
    1,2-dimethoxyethane 963.71
    ethyl orthosilicate 212.5
    tributyl phosphate 245.29
    diacetone alcohol 495.98
    N,N-dimethylaniline 399.92
    acrylonitrile 1003.84
    aniline 908.48
    1,3-propanediol 537.85
    bromobenzene 1389.99
    dibromomethane 2351.6
    1,1,2,2-tetrachloroethane 2305.32
    2-methyl-cyclohexyl acetate 393.15
    tetrabutyl urea 312.56
    diisobutyl methanol 232.48
    2-phenylethanol 459.99
    styrene 630.98
    dioctyl adipate 398.44
    dimethyl sulfate 404.07
    ethyl butyrate 518.38
    methyl lactate 303.3
    butyl lactate 395.93
    diethyl carbonate 340.19
    propanediol butyl ether 536.9
    triethyl orthoformate 344.09
    p-tert-butyltoluene 204.55
    methyl 4-tert-butylbenzoate 470.13
    morpholine 1656.71
    tert-butylamine 636.78
    n-dodecanol 154.5
    dimethoxymethane 760.54
    ethylene carbonate 714.88
    cyrene 393.57
    2-ethoxyethyl acetate 635.22
    2-ethylhexyl acetate 478.7
    1,2,4-trichlorobenzene 958.9
    4-methylpyridine 1634.43
    dibutyl ether 545.47
    2,6-dimethyl-4-heptanol 232.48
    DEF 835.64
    dimethyl isosorbide 726.72
    tetrachloroethylene 1547.53
    eugenol 442.26
    triacetin 619.53
    span 80 504.22
    1,4-butanediol 245.83
    1,1-dichloroethane 1622.86
    2-methyl-1-pentanol 503.72
    methyl formate 499.71
    2-methyl-1-butanol 639.19
    n-decane 69.59
    butyronitrile 941.52
    3,7-dimethyl-1-octanol 336.93
    1-chlorooctane 304.23
    1-chlorotetradecane 109.12
    n-nonane 72.48
    undecane 49.15
    tert-butylcyclohexane 108.55
    cyclooctane 130.99
    cyclopentanol 954.67
    tetrahydropyran 1894.08
    tert-amyl methyl ether 462.62
    2,5,8-trioxanonane 817.45
    1-hexene 689.54
    2-isopropoxyethanol 422.36
    2,2,2-trifluoroethanol 196.2
    methyl butyrate 721.88

    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