2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene

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  • Identifiers

    CAS number
    16863-61-9

    Molecular formula
    C13H12O2

    SMILES
    CC#CC#CC=C1C=CC2(O1)CCCO2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 51.92%
    Spicy 47.93%
    Warm 24.48%
    Roasted 21.67%
    Cinnamon 21.03%
    Herbal 20.44%
    Nutty 20.05%
    Meaty 19.1%
    Vanilla 18.04%
    Floral 17.59%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    200.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    403°C

    Flash point est.
    135.68 ˚C

  • Synonyms

    • 16863-61-9
    • 2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene
    • 2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
    • 2-(2,4-Hexadiynylidene)-1,6-dioxaspiro(4.4)non-3-ene
    • En-yn-dicycloether
    • EINECS 240-885-2
    • 2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene
    • 4-Deoxy-2,3-dihydromycosinol
    • (2Z)-2-(HEXA-2,4-DIYN-1-YLIDENE)-1,6-DIOXASPIRO[4.4]NON-3-ENE
    • DTXSID90937513
    • CHEBI:228966
    • 1,6-Dioxaspiro(4.4)non-3-ene, 2-(2,4-hexadiynylidene)-
    • EAA57553
    • NS00051932
    • 2-(Hexa-2,4-diyn-1-ylidene)-1,6-dioxa-spiro[4,4]non-3-ene

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.18
    methanol 70.64
    isopropanol 38.96
    water 0.26
    ethyl acetate 153.36
    n-propanol 50.81
    acetone 158.1
    n-butanol 54.97
    acetonitrile 138.51
    DMF 228.1
    toluene 100.07
    isobutanol 41.8
    1,4-dioxane 245.78
    methyl acetate 175.14
    THF 254.92
    2-butanone 168.35
    n-pentanol 58.53
    sec-butanol 48.62
    n-hexane 12.66
    ethylene glycol 40.34
    NMP 272.87
    cyclohexane 15.71
    DMSO 387.12
    n-butyl acetate 121.03
    n-octanol 39.58
    chloroform 607.12
    n-propyl acetate 123.85
    acetic acid 148.56
    dichloromethane 623.67
    cyclohexanone 212.35
    propylene glycol 39.74
    isopropyl acetate 119.4
    DMAc 420.42
    2-ethoxyethanol 170.51
    isopentanol 65.49
    n-heptane 8.89
    ethyl formate 85.77
    1,2-dichloroethane 309.17
    n-hexanol 58.64
    2-methoxyethanol 206.43
    isobutyl acetate 99.33
    tetrachloromethane 53.87
    n-pentyl acetate 76.88
    transcutol 789.32
    n-heptanol 30.53
    ethylbenzene 70.48
    MIBK 109.09
    2-propoxyethanol 169.81
    tert-butanol 57.3
    MTBE 99.32
    2-butoxyethanol 96.1
    propionic acid 88.88
    o-xylene 71.7
    formic acid 76.75
    diethyl ether 105.48
    m-xylene 70.63
    p-xylene 87.85
    chlorobenzene 174.14
    dimethyl carbonate 122.46
    n-octane 4.84
    formamide 129.02
    cyclopentanone 240.3
    2-pentanone 126.92
    anisole 208.5
    cyclopentyl methyl ether 130.0
    gamma-butyrolactone 265.25
    1-methoxy-2-propanol 151.27
    pyridine 229.45
    3-pentanone 135.09
    furfural 358.56
    n-dodecane 7.1
    diethylene glycol 173.75
    diisopropyl ether 48.36
    tert-amyl alcohol 65.75
    acetylacetone 243.61
    n-hexadecane 8.2
    acetophenone 204.82
    methyl propionate 135.75
    isopentyl acetate 127.13
    trichloroethylene 629.97
    n-nonanol 41.36
    cyclohexanol 64.23
    benzyl alcohol 128.73
    2-ethylhexanol 53.91
    isooctanol 31.89
    dipropyl ether 66.13
    1,2-dichlorobenzene 203.09
    ethyl lactate 90.55
    propylene carbonate 179.91
    n-methylformamide 105.25
    2-pentanol 42.12
    n-pentane 8.09
    1-propoxy-2-propanol 110.78
    1-methoxy-2-propyl acetate 181.07
    2-(2-methoxypropoxy) propanol 208.83
    mesitylene 51.14
    ε-caprolactone 200.2
    p-cymene 44.38
    epichlorohydrin 379.41
    1,1,1-trichloroethane 228.26
    2-aminoethanol 54.03
    morpholine-4-carbaldehyde 366.73
    sulfolane 367.08
    2,2,4-trimethylpentane 10.85
    2-methyltetrahydrofuran 179.05
    n-hexyl acetate 123.79
    isooctane 7.8
    2-(2-butoxyethoxy)ethanol 223.41
    sec-butyl acetate 109.21
    tert-butyl acetate 140.31
    decalin 22.09
    glycerin 92.37
    diglyme 416.93
    acrylic acid 111.31
    isopropyl myristate 69.68
    n-butyric acid 111.54
    acetyl acetate 181.56
    di(2-ethylhexyl) phthalate 79.47
    ethyl propionate 129.25
    nitromethane 324.13
    1,2-diethoxyethane 193.04
    benzonitrile 159.81
    trioctyl phosphate 46.29
    1-bromopropane 134.08
    gamma-valerolactone 348.44
    n-decanol 33.62
    triethyl phosphate 91.99
    4-methyl-2-pentanol 39.55
    propionitrile 95.52
    vinylene carbonate 195.09
    1,1,2-trichlorotrifluoroethane 326.73
    DMS 198.5
    cumene 55.44
    2-octanol 23.5
    2-hexanone 124.05
    octyl acetate 79.0
    limonene 58.4
    1,2-dimethoxyethane 280.82
    ethyl orthosilicate 83.08
    tributyl phosphate 74.29
    diacetone alcohol 134.21
    N,N-dimethylaniline 139.81
    acrylonitrile 147.88
    aniline 116.08
    1,3-propanediol 74.25
    bromobenzene 212.43
    dibromomethane 348.99
    1,1,2,2-tetrachloroethane 465.37
    2-methyl-cyclohexyl acetate 119.7
    tetrabutyl urea 94.71
    diisobutyl methanol 39.43
    2-phenylethanol 106.3
    styrene 98.86
    dioctyl adipate 120.36
    dimethyl sulfate 225.87
    ethyl butyrate 117.47
    methyl lactate 105.98
    butyl lactate 77.36
    diethyl carbonate 110.09
    propanediol butyl ether 102.31
    triethyl orthoformate 103.36
    p-tert-butyltoluene 42.76
    methyl 4-tert-butylbenzoate 146.93
    morpholine 224.12
    tert-butylamine 39.15
    n-dodecanol 28.86
    dimethoxymethane 198.35
    ethylene carbonate 147.57
    cyrene 187.31
    2-ethoxyethyl acetate 161.29
    2-ethylhexyl acetate 109.28
    1,2,4-trichlorobenzene 250.8
    4-methylpyridine 201.18
    dibutyl ether 73.17
    2,6-dimethyl-4-heptanol 39.43
    DEF 179.69
    dimethyl isosorbide 270.59
    tetrachloroethylene 255.16
    eugenol 149.45
    triacetin 234.86
    span 80 130.17
    1,4-butanediol 46.41
    1,1-dichloroethane 217.34
    2-methyl-1-pentanol 73.01
    methyl formate 93.77
    2-methyl-1-butanol 60.7
    n-decane 9.38
    butyronitrile 86.31
    3,7-dimethyl-1-octanol 57.01
    1-chlorooctane 40.25
    1-chlorotetradecane 23.96
    n-nonane 7.86
    undecane 7.96
    tert-butylcyclohexane 18.89
    cyclooctane 7.73
    cyclopentanol 57.1
    tetrahydropyran 149.95
    tert-amyl methyl ether 93.84
    2,5,8-trioxanonane 349.27
    1-hexene 40.44
    2-isopropoxyethanol 128.61
    2,2,2-trifluoroethanol 81.14
    methyl butyrate 140.14

    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

Botanical

Name CAS Botanical Proportion
Chamomile, german (Brazil) 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 4.71%
Chamomile, german (Italy) 2 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 10.0%