Oxacycloheptadec-14-en-2-one

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  • Identifiers

    CAS number
    94022-33-0

    Molecular formula
    C16H28O2

    SMILES
    C1CCCCC/C=C\CCOC(=O)CCCCC1

    Safety labels

  • Odor profile

    Fragrance
    Musk 89.18%
    Sweet 72.0%
    Animal 60.5%
    Powdery 57.1%
    Fruity 56.37%
    Waxy 54.25%
    Amber 49.89%
    Fatty 37.95%
    Dry 37.67%
    Clean 35.07%

     

    Flavor
    Fruity 49.57%
    Animal 34.46%
    Natural 24.55%
    Musk 23.93%
    Minty 22.86%
    Powdery 22.56%
    Shrimp 21.45%
    Alkaline 20.11%
    Beet 19.46%
    Plant 19.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    12.12 (strong base)

    Molecular weight
    252.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 160.48 ˚C est.

  • Synonyms

    • Oxacycloheptadec-14-en-2-one
    • EINECS 301-529-2
    • 94022-33-0
    • RefChem:168768
    • 301-529-2
    • SCHEMBL7948590
    • MIWDFVMATOEXIB-LUAWRHEFSA-N
    • DTXSID201309607
    • (14Z)-1-Oxacycloheptadec-14-en-2-one
    • 94022-33-0

  • Applications

    Oxacycloheptadec-14-en-2-one (CAS 94022-33-0) is a 17-membered macrolactone that is typically regarded as a synthetic intermediate in complex organic synthesis; in the fragrance and cosmetics/personal care sectors, it may be used as an odorant or fragrance component with macrolactone-type characteristics; in pharmaceuticals, it can serve as a starting material or intermediate for derivatives; in industrial manufacturing and materials, it may be explored as a precursor for polymers and plastics as well as coatings and inks, depending on formulation constraints and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 514.73
    methanol 365.54
    isopropanol 574.38
    water 0.02
    ethyl acetate 1268.58
    n-propanol 530.72
    acetone 1450.25
    n-butanol 568.49
    acetonitrile 674.71
    DMF 1343.26
    toluene 895.04
    isobutanol 465.51
    1,4-dioxane 1361.5
    methyl acetate 771.78
    THF 2454.75
    2-butanone 1124.58
    n-pentanol 416.68
    sec-butanol 539.15
    n-hexane 316.16
    ethylene glycol 39.61
    NMP 1378.48
    cyclohexane 643.08
    DMSO 1696.2
    n-butyl acetate 1034.55
    n-octanol 255.57
    chloroform 3408.12
    n-propyl acetate 950.98
    acetic acid 554.43
    dichloromethane 3236.69
    cyclohexanone 2108.93
    propylene glycol 114.42
    isopropyl acetate 933.05
    DMAc 1112.66
    2-ethoxyethanol 502.81
    isopentanol 575.02
    n-heptane 182.62
    ethyl formate 507.4
    1,2-dichloroethane 2100.12
    n-hexanol 455.88
    2-methoxyethanol 681.56
    isobutyl acetate 621.42
    tetrachloromethane 494.34
    n-pentyl acetate 829.78
    transcutol 2892.12
    n-heptanol 239.43
    ethylbenzene 442.48
    MIBK 815.6
    2-propoxyethanol 660.52
    tert-butanol 716.93
    MTBE 957.21
    2-butoxyethanol 495.87
    propionic acid 500.11
    o-xylene 479.62
    formic acid 81.16
    diethyl ether 1305.95
    m-xylene 533.34
    p-xylene 522.92
    chlorobenzene 1150.07
    dimethyl carbonate 306.65
    n-octane 61.45
    formamide 172.76
    cyclopentanone 2132.91
    2-pentanone 1252.63
    anisole 675.38
    cyclopentyl methyl ether 1419.55
    gamma-butyrolactone 2004.22
    1-methoxy-2-propanol 701.66
    pyridine 1814.64
    3-pentanone 915.37
    furfural 1447.25
    n-dodecane 37.37
    diethylene glycol 302.32
    diisopropyl ether 448.93
    tert-amyl alcohol 606.09
    acetylacetone 1224.51
    n-hexadecane 45.43
    acetophenone 673.0
    methyl propionate 798.03
    isopentyl acetate 860.32
    trichloroethylene 3357.85
    n-nonanol 235.56
    cyclohexanol 854.2
    benzyl alcohol 465.49
    2-ethylhexanol 361.16
    isooctanol 236.72
    dipropyl ether 776.86
    1,2-dichlorobenzene 1021.29
    ethyl lactate 294.35
    propylene carbonate 1068.96
    n-methylformamide 451.56
    2-pentanol 538.2
    n-pentane 224.25
    1-propoxy-2-propanol 635.7
    1-methoxy-2-propyl acetate 792.99
    2-(2-methoxypropoxy) propanol 485.13
    mesitylene 362.43
    ε-caprolactone 1527.74
    p-cymene 249.14
    epichlorohydrin 2068.63
    1,1,1-trichloroethane 1829.49
    2-aminoethanol 148.07
    morpholine-4-carbaldehyde 1172.11
    sulfolane 2322.1
    2,2,4-trimethylpentane 91.0
    2-methyltetrahydrofuran 1831.68
    n-hexyl acetate 902.29
    isooctane 79.87
    2-(2-butoxyethoxy)ethanol 742.3
    sec-butyl acetate 666.72
    tert-butyl acetate 920.15
    decalin 202.1
    glycerin 157.39
    diglyme 1410.87
    acrylic acid 368.24
    isopropyl myristate 325.78
    n-butyric acid 1011.88
    acetyl acetate 713.26
    di(2-ethylhexyl) phthalate 250.9
    ethyl propionate 791.93
    nitromethane 1057.27
    1,2-diethoxyethane 1195.75
    benzonitrile 771.7
    trioctyl phosphate 187.02
    1-bromopropane 1424.56
    gamma-valerolactone 2031.3
    n-decanol 165.79
    triethyl phosphate 315.83
    4-methyl-2-pentanol 313.32
    propionitrile 716.72
    vinylene carbonate 868.32
    1,1,2-trichlorotrifluoroethane 1200.72
    DMS 596.21
    cumene 273.18
    2-octanol 202.9
    2-hexanone 845.18
    octyl acetate 392.38
    limonene 430.72
    1,2-dimethoxyethane 1100.27
    ethyl orthosilicate 301.89
    tributyl phosphate 263.45
    diacetone alcohol 717.8
    N,N-dimethylaniline 443.42
    acrylonitrile 783.2
    aniline 789.56
    1,3-propanediol 302.1
    bromobenzene 1451.36
    dibromomethane 2338.51
    1,1,2,2-tetrachloroethane 2899.06
    2-methyl-cyclohexyl acetate 545.1
    tetrabutyl urea 339.4
    diisobutyl methanol 262.15
    2-phenylethanol 401.0
    styrene 604.78
    dioctyl adipate 481.88
    dimethyl sulfate 522.15
    ethyl butyrate 768.2
    methyl lactate 308.4
    butyl lactate 470.88
    diethyl carbonate 479.54
    propanediol butyl ether 441.02
    triethyl orthoformate 518.71
    p-tert-butyltoluene 240.12
    methyl 4-tert-butylbenzoate 553.41
    morpholine 1593.97
    tert-butylamine 535.74
    n-dodecanol 128.72
    dimethoxymethane 843.75
    ethylene carbonate 813.99
    cyrene 415.52
    2-ethoxyethyl acetate 873.71
    2-ethylhexyl acetate 692.74
    1,2,4-trichlorobenzene 1121.52
    4-methylpyridine 1567.78
    dibutyl ether 729.22
    2,6-dimethyl-4-heptanol 262.15
    DEF 1168.01
    dimethyl isosorbide 860.67
    tetrachloroethylene 1812.53
    eugenol 455.02
    triacetin 786.1
    span 80 518.92
    1,4-butanediol 118.36
    1,1-dichloroethane 1970.24
    2-methyl-1-pentanol 404.5
    methyl formate 327.93
    2-methyl-1-butanol 517.52
    n-decane 75.57
    butyronitrile 898.84
    3,7-dimethyl-1-octanol 313.06
    1-chlorooctane 325.2
    1-chlorotetradecane 113.96
    n-nonane 78.81
    undecane 50.0
    tert-butylcyclohexane 147.41
    cyclooctane 189.31
    cyclopentanol 772.12
    tetrahydropyran 2110.27
    tert-amyl methyl ether 694.48
    2,5,8-trioxanonane 874.61
    1-hexene 716.13
    2-isopropoxyethanol 447.26
    2,2,2-trifluoroethanol 170.27
    methyl butyrate 1058.14

    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