4,8-Dimethyl-2,7-nonadienoic acid methyl ester

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  • Identifiers

    CAS number
    56114-52-4

    Molecular formula
    C12H20O2

    SMILES
    CC(CCC=C(C)C)C=CC(=O)OC

  • Odor profile

    Fragrance
    Green 77.71%
    Fruity 77.44%
    Floral 66.98%
    Sweet 66.05%
    Citrus 63.48%
    Waxy 59.52%
    Fresh 53.74%
    Rose 51.89%
    Pear 45.69%
    Tropical 44.86%

     

    Flavor
    Fruity 57.94%
    Floral 51.21%
    Sweet 45.95%
    Woody 36.46%
    Tropical 34.78%
    Herbal 34.7%
    Green 33.95%
    Rose 33.89%
    Bergamot 32.88%
    Waxy 29.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.76 (weak base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    238°C

    Flash point

    • 104.51 ˚C est.

  • Synonyms

    • 56114-52-4
    • 4,8-Dimethyl-2,7-nonadienoic acid methyl ester

  • Applications

    4,8-Dimethyl-2,7-nonadienoic acid methyl ester (CAS number: 56114-52-4) is primarily encountered as an intermediate and building block in specialty chemical syntheses. In perfumery and flavor chemistry, it is used as a precursor for aroma esters and related fragrance ingredients. In cosmetics and personal care, it may serve as a precursor for fragrance components and other specialty esters. In polymers and plastics, it can function as a functionalized monomer or co-monomer and as a reactive diluent in resin systems. In coatings and inks, it can be employed as a reactive diluent or monomer to impart processing and performance characteristics. In household products or cleaning formulations, it may be used as a fragrance ingredient or synthesis intermediate, subject to formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 873.77
    methanol 697.7
    isopropanol 620.24
    water 0.11
    ethyl acetate 497.74
    n-propanol 576.23
    acetone 331.26
    n-butanol 569.8
    acetonitrile 265.67
    DMF 330.7
    toluene 309.41
    isobutanol 360.04
    1,4-dioxane 969.85
    methyl acetate 328.17
    THF 980.65
    2-butanone 425.04
    n-pentanol 427.56
    sec-butanol 552.04
    n-hexane 40.05
    ethylene glycol 50.61
    NMP 220.01
    cyclohexane 72.41
    DMSO 290.74
    n-butyl acetate 352.42
    n-octanol 125.05
    chloroform 960.18
    n-propyl acetate 267.34
    acetic acid 245.46
    dichloromethane 775.42
    cyclohexanone 445.67
    propylene glycol 176.2
    isopropyl acetate 259.98
    DMAc 334.26
    2-ethoxyethanol 464.45
    isopentanol 425.31
    n-heptane 21.69
    ethyl formate 191.83
    1,2-dichloroethane 437.64
    n-hexanol 457.67
    2-methoxyethanol 660.28
    isobutyl acetate 167.44
    tetrachloromethane 107.46
    n-pentyl acetate 159.19
    transcutol 1214.95
    n-heptanol 140.01
    ethylbenzene 148.34
    MIBK 204.23
    2-propoxyethanol 568.2
    tert-butanol 759.76
    MTBE 513.76
    2-butoxyethanol 257.92
    propionic acid 204.46
    o-xylene 158.07
    formic acid 63.08
    diethyl ether 508.7
    m-xylene 186.49
    p-xylene 175.2
    chlorobenzene 228.81
    dimethyl carbonate 60.69
    n-octane 9.31
    formamide 98.72
    cyclopentanone 385.73
    2-pentanone 339.84
    anisole 277.12
    cyclopentyl methyl ether 368.99
    gamma-butyrolactone 334.73
    1-methoxy-2-propanol 554.32
    pyridine 579.08
    3-pentanone 199.26
    furfural 327.21
    n-dodecane 7.86
    diethylene glycol 271.4
    diisopropyl ether 109.72
    tert-amyl alcohol 563.86
    acetylacetone 259.23
    n-hexadecane 9.2
    acetophenone 209.16
    methyl propionate 229.8
    isopentyl acetate 318.66
    trichloroethylene 780.16
    n-nonanol 111.35
    cyclohexanol 380.69
    benzyl alcohol 257.26
    2-ethylhexanol 221.64
    isooctanol 109.83
    dipropyl ether 200.31
    1,2-dichlorobenzene 180.46
    ethyl lactate 109.24
    propylene carbonate 205.64
    n-methylformamide 154.24
    2-pentanol 386.29
    n-pentane 38.13
    1-propoxy-2-propanol 407.79
    1-methoxy-2-propyl acetate 305.74
    2-(2-methoxypropoxy) propanol 247.0
    mesitylene 102.46
    ε-caprolactone 393.8
    p-cymene 83.52
    epichlorohydrin 651.38
    1,1,1-trichloroethane 428.07
    2-aminoethanol 203.87
    morpholine-4-carbaldehyde 400.85
    sulfolane 289.36
    2,2,4-trimethylpentane 24.25
    2-methyltetrahydrofuran 799.26
    n-hexyl acetate 223.83
    isooctane 19.38
    2-(2-butoxyethoxy)ethanol 345.28
    sec-butyl acetate 205.55
    tert-butyl acetate 260.48
    decalin 35.45
    glycerin 148.03
    diglyme 563.38
    acrylic acid 123.87
    isopropyl myristate 86.08
    n-butyric acid 393.61
    acetyl acetate 186.01
    di(2-ethylhexyl) phthalate 97.45
    ethyl propionate 205.81
    nitromethane 262.6
    1,2-diethoxyethane 387.96
    benzonitrile 254.37
    trioctyl phosphate 60.59
    1-bromopropane 382.1
    gamma-valerolactone 532.28
    n-decanol 82.91
    triethyl phosphate 86.95
    4-methyl-2-pentanol 187.78
    propionitrile 276.56
    vinylene carbonate 186.93
    1,1,2-trichlorotrifluoroethane 335.25
    DMS 142.99
    cumene 94.56
    2-octanol 88.88
    2-hexanone 274.61
    octyl acetate 109.16
    limonene 128.57
    1,2-dimethoxyethane 592.51
    ethyl orthosilicate 94.32
    tributyl phosphate 78.18
    diacetone alcohol 310.8
    N,N-dimethylaniline 167.95
    acrylonitrile 244.64
    aniline 318.78
    1,3-propanediol 327.83
    bromobenzene 238.14
    dibromomethane 546.39
    1,1,2,2-tetrachloroethane 675.13
    2-methyl-cyclohexyl acetate 183.5
    tetrabutyl urea 93.88
    diisobutyl methanol 110.24
    2-phenylethanol 265.69
    styrene 186.89
    dioctyl adipate 131.42
    dimethyl sulfate 75.6
    ethyl butyrate 221.62
    methyl lactate 102.6
    butyl lactate 131.25
    diethyl carbonate 138.89
    propanediol butyl ether 245.2
    triethyl orthoformate 148.49
    p-tert-butyltoluene 83.33
    methyl 4-tert-butylbenzoate 167.06
    morpholine 1273.06
    tert-butylamine 441.97
    n-dodecanol 62.86
    dimethoxymethane 294.82
    ethylene carbonate 159.13
    cyrene 193.25
    2-ethoxyethyl acetate 255.76
    2-ethylhexyl acetate 241.82
    1,2,4-trichlorobenzene 227.34
    4-methylpyridine 561.54
    dibutyl ether 146.46
    2,6-dimethyl-4-heptanol 110.24
    DEF 284.51
    dimethyl isosorbide 355.05
    tetrachloroethylene 374.3
    eugenol 181.97
    triacetin 192.98
    span 80 226.75
    1,4-butanediol 126.67
    1,1-dichloroethane 505.04
    2-methyl-1-pentanol 341.12
    methyl formate 88.92
    2-methyl-1-butanol 372.41
    n-decane 14.13
    butyronitrile 390.31
    3,7-dimethyl-1-octanol 147.24
    1-chlorooctane 76.32
    1-chlorotetradecane 29.04
    n-nonane 12.9
    undecane 10.03
    tert-butylcyclohexane 35.74
    cyclooctane 19.36
    cyclopentanol 284.53
    tetrahydropyran 997.23
    tert-amyl methyl ether 337.78
    2,5,8-trioxanonane 376.89
    1-hexene 217.82
    2-isopropoxyethanol 329.08
    2,2,2-trifluoroethanol 45.99
    methyl butyrate 274.36

    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