3,6-Dodecadienoic acid, methyl ester

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  • Identifiers

    CAS number
    1082301-14-1

    Molecular formula
    C13H22O2

    SMILES
    CCCCC/C=C/C/C=C/CC(=O)OC

  • Odor profile

    Fatty 78.8%
    Fruity 70.09%
    Green 63.47%
    Pear 56.69%
    Waxy 54.65%
    Melon 49.9%
    Oily 48.68%
    Citrus 35.69%
    Tropical 31.96%
    Apple 29.82%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.13 (weak base)

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    261°C

    Flash point est.
    123.09 ˚C

  • Synonyms

    • 3,6-Dodecadienoic acid, methyl ester
    • Methyl (3E,6E)-3,6-dodecadienoate
    • methyl (3E,6E)-dodeca-3,6-dienoate
    • Methyl 3,6-dodecadienoate
    • SCHEMBL8659430
    • QOLQXDRXMBPSFD-ZDVGBALWSA-N
    • 1082301-14-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1579.49
    methanol 1385.15
    isopropanol 1169.53
    water 0.03
    ethyl acetate 1397.32
    n-propanol 1173.44
    acetone 1647.37
    n-butanol 937.65
    acetonitrile 897.23
    DMF 1000.75
    toluene 545.69
    isobutanol 699.98
    1,4-dioxane 1889.23
    methyl acetate 886.18
    THF 2303.82
    2-butanone 1334.79
    n-pentanol 797.23
    sec-butanol 1052.58
    n-hexane 164.22
    ethylene glycol 83.36
    NMP 674.05
    cyclohexane 269.48
    DMSO 1853.4
    n-butyl acetate 801.13
    n-octanol 182.69
    chloroform 2163.11
    n-propyl acetate 853.77
    acetic acid 610.99
    dichloromethane 2311.26
    cyclohexanone 1404.16
    propylene glycol 263.0
    isopropyl acetate 778.36
    DMAc 840.23
    2-ethoxyethanol 987.08
    isopentanol 781.76
    n-heptane 56.98
    ethyl formate 435.21
    1,2-dichloroethane 1656.14
    n-hexanol 603.24
    2-methoxyethanol 1353.16
    isobutyl acetate 462.13
    tetrachloromethane 273.11
    n-pentyl acetate 385.21
    transcutol 3010.21
    n-heptanol 188.2
    ethylbenzene 265.06
    MIBK 604.5
    2-propoxyethanol 857.35
    tert-butanol 1393.31
    MTBE 1436.72
    2-butoxyethanol 415.35
    propionic acid 478.53
    o-xylene 267.79
    formic acid 106.85
    diethyl ether 1883.73
    m-xylene 315.63
    p-xylene 288.1
    chlorobenzene 537.73
    dimethyl carbonate 166.44
    n-octane 19.39
    formamide 190.17
    cyclopentanone 1226.74
    2-pentanone 1167.84
    anisole 502.45
    cyclopentyl methyl ether 1141.98
    gamma-butyrolactone 1016.62
    1-methoxy-2-propanol 1066.7
    pyridine 1396.94
    3-pentanone 694.96
    furfural 765.24
    n-dodecane 13.82
    diethylene glycol 437.84
    diisopropyl ether 326.59
    tert-amyl alcohol 1097.59
    acetylacetone 928.7
    n-hexadecane 16.57
    acetophenone 424.66
    methyl propionate 720.47
    isopentyl acetate 660.7
    trichloroethylene 2316.55
    n-nonanol 164.79
    cyclohexanol 862.61
    benzyl alcohol 411.32
    2-ethylhexanol 350.68
    isooctanol 171.04
    dipropyl ether 531.23
    1,2-dichlorobenzene 443.8
    ethyl lactate 232.02
    propylene carbonate 520.31
    n-methylformamide 416.65
    2-pentanol 740.85
    n-pentane 103.4
    1-propoxy-2-propanol 667.19
    1-methoxy-2-propyl acetate 646.84
    2-(2-methoxypropoxy) propanol 431.59
    mesitylene 187.71
    ε-caprolactone 989.82
    p-cymene 124.44
    epichlorohydrin 1716.51
    1,1,1-trichloroethane 1239.43
    2-aminoethanol 331.73
    morpholine-4-carbaldehyde 834.96
    sulfolane 1137.61
    2,2,4-trimethylpentane 55.49
    2-methyltetrahydrofuran 1934.64
    n-hexyl acetate 480.64
    isooctane 42.28
    2-(2-butoxyethoxy)ethanol 628.33
    sec-butyl acetate 547.92
    tert-butyl acetate 753.9
    decalin 96.15
    glycerin 250.61
    diglyme 1169.92
    acrylic acid 276.17
    isopropyl myristate 172.78
    n-butyric acid 860.46
    acetyl acetate 513.62
    di(2-ethylhexyl) phthalate 150.45
    ethyl propionate 640.77
    nitromethane 948.05
    1,2-diethoxyethane 1080.97
    benzonitrile 471.88
    trioctyl phosphate 102.02
    1-bromopropane 1248.92
    gamma-valerolactone 1345.92
    n-decanol 115.2
    triethyl phosphate 184.48
    4-methyl-2-pentanol 328.53
    propionitrile 737.52
    vinylene carbonate 421.94
    1,1,2-trichlorotrifluoroethane 899.14
    DMS 337.8
    cumene 157.73
    2-octanol 136.08
    2-hexanone 854.82
    octyl acetate 209.75
    limonene 231.97
    1,2-dimethoxyethane 1490.79
    ethyl orthosilicate 194.47
    tributyl phosphate 148.06
    diacetone alcohol 705.81
    N,N-dimethylaniline 303.18
    acrylonitrile 650.34
    aniline 586.91
    1,3-propanediol 536.91
    bromobenzene 608.57
    dibromomethane 1661.83
    1,1,2,2-tetrachloroethane 1993.42
    2-methyl-cyclohexyl acetate 364.88
    tetrabutyl urea 189.21
    diisobutyl methanol 188.4
    2-phenylethanol 372.59
    styrene 382.74
    dioctyl adipate 268.31
    dimethyl sulfate 264.99
    ethyl butyrate 542.19
    methyl lactate 244.32
    butyl lactate 273.93
    diethyl carbonate 297.99
    propanediol butyl ether 366.59
    triethyl orthoformate 328.36
    p-tert-butyltoluene 121.62
    methyl 4-tert-butylbenzoate 305.81
    morpholine 2643.56
    tert-butylamine 841.08
    n-dodecanol 84.39
    dimethoxymethane 913.0
    ethylene carbonate 385.17
    cyrene 336.39
    2-ethoxyethyl acetate 569.27
    2-ethylhexyl acetate 493.72
    1,2,4-trichlorobenzene 521.87
    4-methylpyridine 1196.2
    dibutyl ether 421.18
    2,6-dimethyl-4-heptanol 188.4
    DEF 989.2
    dimethyl isosorbide 649.57
    tetrachloroethylene 1138.37
    eugenol 304.99
    triacetin 437.53
    span 80 384.55
    1,4-butanediol 213.69
    1,1-dichloroethane 1575.93
    2-methyl-1-pentanol 663.92
    methyl formate 233.21
    2-methyl-1-butanol 750.06
    n-decane 26.64
    butyronitrile 862.62
    3,7-dimethyl-1-octanol 224.01
    1-chlorooctane 157.04
    1-chlorotetradecane 52.22
    n-nonane 27.38
    undecane 18.29
    tert-butylcyclohexane 80.04
    cyclooctane 57.67
    cyclopentanol 652.05
    tetrahydropyran 2587.93
    tert-amyl methyl ether 848.47
    2,5,8-trioxanonane 749.71
    1-hexene 710.61
    2-isopropoxyethanol 695.83
    2,2,2-trifluoroethanol 101.87
    methyl butyrate 854.12

    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
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.8%