4,6-Decadiyn-1-ol isovalerate

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  • Identifiers

    CAS number
    29314-16-7

    Molecular formula
    C15H22O2

    SMILES
    CCCC#CC#CCCCOC(=O)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Green 56.01%
    Sweet 45.28%
    Floral 36.09%
    Violet 35.99%
    Fruity 32.37%
    Herbal 29.3%
    Leafy 28.04%
    Oily 27.32%
    Metallic 23.58%
    Dry 22.81%

     

    Flavor
    Bitter 52.55%
    Bland 26.66%
    Odorless 24.01%
    Mild 21.55%
    Parsley 19.07%
    Cedarleaf 19.02%
    Nitrile 18.9%
    Heather 18.56%
    Genet 18.24%
    Broom 18.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    5.17 (weak acid)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    324°C

    Flash point

    • 135.89 ˚C est.

  • Synonyms

    • Deca-4,6-diyn-1-yl 3-methylbutanoate
    • 4,6-Decadiyn-1-ol isovalerate
    • RefChem:1069473
    • Butanoic acid, 3-methyl-, 4,6-decadiyn-1-yl ester
    • deca-4,6-diynyl 3-methylbutanoate
    • SCHEMBL28222525
    • 4,6-Decadiyn-1-ol, isovalerate
    • CHEBI:168311
    • NVMLEKVHEUTCIU-UHFFFAOYSA-N
    • DTXSID001231806
    • LMFA07010766
    • Isovaleric acid, 4,6-decadiynyl ester
    • 29314-16-7
    • Butanoic acid, 3-methyl-, 4,6-decadiynyl ester
    • 29314-16-7

  • Applications

    4,6-Decadiyn-1-ol isovalerate (CAS number: 29314-16-7) is primarily used as a fragrance ingredient in perfumery and cosmetics, where it contributes aroma notes and can serve as an intermediate in fragrance synthesis. It is also considered for use in polymer and coatings formulations as a functional intermediate due to its diynyl group, with potential applications in UV-curable systems. Additionally, it can be explored as a specialty component in fragrance formulations to achieve specific scent profiles, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5081.76
    methanol 6222.67
    isopropanol 4096.66
    water 2.35
    ethyl acetate 3787.2
    n-propanol 3599.93
    acetone 8313.84
    n-butanol 3684.49
    acetonitrile 4705.29
    DMF 6122.33
    toluene 1370.09
    isobutanol 2792.9
    1,4-dioxane 4183.51
    methyl acetate 2843.14
    THF 6241.53
    2-butanone 4088.93
    n-pentanol 2364.92
    sec-butanol 3099.24
    n-hexane 837.21
    ethylene glycol 694.13
    NMP 3548.93
    cyclohexane 1380.39
    DMSO 6052.04
    n-butyl acetate 2665.83
    n-octanol 1208.35
    chloroform 10736.4
    n-propyl acetate 2510.27
    acetic acid 5209.56
    dichloromethane 9725.13
    cyclohexanone 6903.43
    propylene glycol 1026.34
    isopropyl acetate 2135.19
    DMAc 3345.1
    2-ethoxyethanol 2039.92
    isopentanol 2521.47
    n-heptane 349.52
    ethyl formate 2455.68
    1,2-dichloroethane 5940.22
    n-hexanol 1940.74
    2-methoxyethanol 3498.51
    isobutyl acetate 1420.57
    tetrachloromethane 1246.31
    n-pentyl acetate 1673.4
    transcutol 5177.45
    n-heptanol 844.37
    ethylbenzene 851.65
    MIBK 1937.06
    2-propoxyethanol 2248.44
    tert-butanol 3528.98
    MTBE 2661.77
    2-butoxyethanol 1292.13
    propionic acid 2852.96
    o-xylene 748.57
    formic acid 1251.71
    diethyl ether 3614.69
    m-xylene 850.38
    p-xylene 1183.21
    chlorobenzene 2487.77
    dimethyl carbonate 1058.22
    n-octane 169.84
    formamide 1734.35
    cyclopentanone 5794.68
    2-pentanone 4262.83
    anisole 1523.4
    cyclopentyl methyl ether 2812.55
    gamma-butyrolactone 5255.68
    1-methoxy-2-propanol 2808.9
    pyridine 4098.14
    3-pentanone 2519.64
    furfural 3871.07
    n-dodecane 118.41
    diethylene glycol 1444.91
    diisopropyl ether 937.77
    tert-amyl alcohol 2666.67
    acetylacetone 3605.47
    n-hexadecane 140.93
    acetophenone 1531.41
    methyl propionate 2460.08
    isopentyl acetate 1980.63
    trichloroethylene 9977.53
    n-nonanol 931.8
    cyclohexanol 3397.05
    benzyl alcohol 1282.79
    2-ethylhexanol 1050.03
    isooctanol 703.99
    dipropyl ether 1502.13
    1,2-dichlorobenzene 2112.79
    ethyl lactate 968.39
    propylene carbonate 3134.83
    n-methylformamide 3028.3
    2-pentanol 2436.87
    n-pentane 622.02
    1-propoxy-2-propanol 1868.1
    1-methoxy-2-propyl acetate 1734.84
    2-(2-methoxypropoxy) propanol 1104.63
    mesitylene 567.31
    ε-caprolactone 4102.97
    p-cymene 440.28
    epichlorohydrin 5540.67
    1,1,1-trichloroethane 5155.26
    2-aminoethanol 1463.82
    morpholine-4-carbaldehyde 3085.54
    sulfolane 5346.0
    2,2,4-trimethylpentane 191.42
    2-methyltetrahydrofuran 3991.41
    n-hexyl acetate 2446.41
    isooctane 159.4
    2-(2-butoxyethoxy)ethanol 1700.73
    sec-butyl acetate 1431.96
    tert-butyl acetate 1987.18
    decalin 355.54
    glycerin 1038.42
    diglyme 3118.08
    acrylic acid 2277.96
    isopropyl myristate 801.17
    n-butyric acid 4631.33
    acetyl acetate 2200.74
    di(2-ethylhexyl) phthalate 609.2
    ethyl propionate 1858.11
    nitromethane 6963.28
    1,2-diethoxyethane 2034.43
    benzonitrile 2186.19
    trioctyl phosphate 501.4
    1-bromopropane 3846.23
    gamma-valerolactone 5720.73
    n-decanol 624.9
    triethyl phosphate 606.45
    4-methyl-2-pentanol 995.85
    propionitrile 2967.95
    vinylene carbonate 3075.55
    1,1,2-trichlorotrifluoroethane 3522.24
    DMS 1430.45
    cumene 530.5
    2-octanol 752.9
    2-hexanone 2661.22
    octyl acetate 1052.73
    limonene 772.81
    1,2-dimethoxyethane 3905.74
    ethyl orthosilicate 584.08
    tributyl phosphate 686.22
    diacetone alcohol 1934.65
    N,N-dimethylaniline 940.58
    acrylonitrile 3310.75
    aniline 1551.42
    1,3-propanediol 2186.4
    bromobenzene 2792.73
    dibromomethane 6791.76
    1,1,2,2-tetrachloroethane 7954.68
    2-methyl-cyclohexyl acetate 1124.57
    tetrabutyl urea 871.86
    diisobutyl methanol 624.85
    2-phenylethanol 1115.25
    styrene 1147.13
    dioctyl adipate 1130.23
    dimethyl sulfate 1473.95
    ethyl butyrate 1653.85
    methyl lactate 1096.39
    butyl lactate 1241.99
    diethyl carbonate 1090.51
    propanediol butyl ether 1549.77
    triethyl orthoformate 1011.25
    p-tert-butyltoluene 412.85
    methyl 4-tert-butylbenzoate 1196.93
    morpholine 5125.19
    tert-butylamine 2084.41
    n-dodecanol 465.28
    dimethoxymethane 2963.05
    ethylene carbonate 2659.65
    cyrene 1020.49
    2-ethoxyethyl acetate 1646.06
    2-ethylhexyl acetate 1425.38
    1,2,4-trichlorobenzene 2168.67
    4-methylpyridine 3817.43
    dibutyl ether 1682.84
    2,6-dimethyl-4-heptanol 624.85
    DEF 3249.1
    dimethyl isosorbide 1592.95
    tetrachloroethylene 4950.94
    eugenol 1121.3
    triacetin 1762.92
    span 80 1216.49
    1,4-butanediol 942.59
    1,1-dichloroethane 6087.84
    2-methyl-1-pentanol 1708.24
    methyl formate 2379.07
    2-methyl-1-butanol 2348.63
    n-decane 230.42
    butyronitrile 4079.01
    3,7-dimethyl-1-octanol 958.84
    1-chlorooctane 948.43
    1-chlorotetradecane 312.41
    n-nonane 258.87
    undecane 155.93
    tert-butylcyclohexane 306.38
    cyclooctane 309.38
    cyclopentanol 2894.91
    tetrahydropyran 6035.69
    tert-amyl methyl ether 1653.53
    2,5,8-trioxanonane 1849.59
    1-hexene 2234.9
    2-isopropoxyethanol 1416.77
    2,2,2-trifluoroethanol 1235.26
    methyl butyrate 3005.03

    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