Methyl nerate

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  • Identifiers

    CAS number
    1862-61-9

    Molecular formula
    C11H18O2

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

    Retention indicies (RI)

    • DB5: 1279.0

  • Odor profile

    Fruity 84.98%
    Green 79.41%
    Floral 76.28%
    Citrus 68.55%
    Rose 65.59%
    Sweet 63.78%
    Herbal 60.15%
    Fresh 55.13%
    Waxy 48.79%
    Woody 48.78%

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  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    237°C

    Flash point est.
    94.45 ˚C

  • Synonyms

    • Methyl nerate
    • 1862-61-9
    • Methyl nerolate
    • cis-Geranic Acid methyl ester
    • Z-Methyl geranate
    • Methyl (Z)-3,7-dimethylocta-2,6-dienoate
    • methyl (2Z)-3,7-dimethylocta-2,6-dienoate
    • UNII-VBZ4J48WZZ
    • VBZ4J48WZZ
    • 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (2Z)-
    • EINECS 217-466-8
    • 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (Z)-
    • (Z)-Geranic acid, methyl ester
    • DTXSID90883763
    • cis-2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester
    • Methyl neric acid
    • SCHEMBL17629195
    • DTXCID001023253
    • Methyl(Z)-3,7-dimethylocta-2,6-dienoate
    • NS00012883
    • Methyl (2Z)-3,7-dimethyl-2,6-octadienoate #
    • Q27291753
    • 217-466-8

  • Applications

    Methyl nerate (CAS 1862-61-9) is a monoterpene ester (Z-methyl 3,7-dimethyl-2,6-octadienoate) with a soft citrus-floral character, used widely as a fragrance ingredient in fine fragrances, body care, candles, detergents, and air care; as a low-level flavor modulator adding citrus/fruit nuances in beverages, confectionery, and foods where permitted; as an intermediate in organic synthesis to access nerol/neral, citronellol, and related esters, amides, and semiochemicals/pheromones, and as a reference standard for GC-MS and sensory studies; it is also investigated in agricultural semiochemical blends for pest attraction/monitoring; all uses should comply with applicable safety and regulatory frameworks (e.g., IFRA and local food-flavor regulations).

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 879.91
    methanol 702.33
    isopropanol 922.18
    water 0.36
    ethyl acetate 481.86
    n-propanol 684.83
    acetone 517.4
    n-butanol 696.83
    acetonitrile 415.5
    DMF 601.79
    toluene 238.58
    isobutanol 533.01
    1,4-dioxane 1160.58
    methyl acetate 394.93
    THF 1145.14
    2-butanone 459.62
    n-pentanol 438.49
    sec-butanol 757.97
    n-hexane 115.04
    ethylene glycol 90.15
    NMP 424.53
    cyclohexane 138.14
    DMSO 372.72
    n-butyl acetate 337.03
    n-octanol 243.8
    chloroform 1260.92
    n-propyl acetate 256.69
    acetic acid 439.35
    dichloromethane 796.43
    cyclohexanone 607.55
    propylene glycol 312.73
    isopropyl acetate 276.36
    DMAc 451.23
    2-ethoxyethanol 447.26
    isopentanol 514.78
    n-heptane 53.75
    ethyl formate 249.69
    1,2-dichloroethane 429.3
    n-hexanol 549.14
    2-methoxyethanol 744.22
    isobutyl acetate 179.47
    tetrachloromethane 156.85
    n-pentyl acetate 197.6
    transcutol 1106.72
    n-heptanol 219.31
    ethylbenzene 160.64
    MIBK 242.72
    2-propoxyethanol 600.73
    tert-butanol 1122.4
    MTBE 622.12
    2-butoxyethanol 308.1
    propionic acid 350.85
    o-xylene 168.2
    formic acid 99.55
    diethyl ether 524.38
    m-xylene 201.91
    p-xylene 207.14
    chlorobenzene 262.07
    dimethyl carbonate 90.66
    n-octane 26.8
    formamide 132.01
    cyclopentanone 570.78
    2-pentanone 380.99
    anisole 292.4
    cyclopentyl methyl ether 475.58
    gamma-butyrolactone 531.98
    1-methoxy-2-propanol 666.43
    pyridine 505.8
    3-pentanone 245.26
    furfural 450.65
    n-dodecane 21.36
    diethylene glycol 343.16
    diisopropyl ether 150.87
    tert-amyl alcohol 828.52
    acetylacetone 330.41
    n-hexadecane 24.3
    acetophenone 226.1
    methyl propionate 287.77
    isopentyl acetate 304.55
    trichloroethylene 891.86
    n-nonanol 207.17
    cyclohexanol 596.86
    benzyl alcohol 266.39
    2-ethylhexanol 268.19
    isooctanol 171.93
    dipropyl ether 243.74
    1,2-dichlorobenzene 225.54
    ethyl lactate 152.0
    propylene carbonate 337.98
    n-methylformamide 234.43
    2-pentanol 526.96
    n-pentane 87.85
    1-propoxy-2-propanol 450.98
    1-methoxy-2-propyl acetate 309.61
    2-(2-methoxypropoxy) propanol 311.16
    mesitylene 128.52
    ε-caprolactone 523.84
    p-cymene 106.29
    epichlorohydrin 685.71
    1,1,1-trichloroethane 579.91
    2-aminoethanol 290.65
    morpholine-4-carbaldehyde 565.54
    sulfolane 491.58
    2,2,4-trimethylpentane 48.65
    2-methyltetrahydrofuran 883.07
    n-hexyl acetate 321.87
    isooctane 38.79
    2-(2-butoxyethoxy)ethanol 426.27
    sec-butyl acetate 195.04
    tert-butyl acetate 319.2
    decalin 62.69
    glycerin 259.47
    diglyme 583.16
    acrylic acid 226.25
    isopropyl myristate 132.94
    n-butyric acid 541.22
    acetyl acetate 230.09
    di(2-ethylhexyl) phthalate 129.36
    ethyl propionate 219.06
    nitromethane 428.92
    1,2-diethoxyethane 360.21
    benzonitrile 277.38
    trioctyl phosphate 95.88
    1-bromopropane 391.77
    gamma-valerolactone 741.57
    n-decanol 154.13
    triethyl phosphate 113.58
    4-methyl-2-pentanol 238.37
    propionitrile 370.8
    vinylene carbonate 295.47
    1,1,2-trichlorotrifluoroethane 484.58
    DMS 188.72
    cumene 117.86
    2-octanol 173.63
    2-hexanone 287.59
    octyl acetate 172.01
    limonene 172.56
    1,2-dimethoxyethane 628.48
    ethyl orthosilicate 118.35
    tributyl phosphate 114.66
    diacetone alcohol 399.53
    N,N-dimethylaniline 196.73
    acrylonitrile 323.5
    aniline 334.2
    1,3-propanediol 440.85
    bromobenzene 258.68
    dibromomethane 612.61
    1,1,2,2-tetrachloroethane 843.14
    2-methyl-cyclohexyl acetate 217.16
    tetrabutyl urea 138.44
    diisobutyl methanol 150.22
    2-phenylethanol 270.57
    styrene 180.52
    dioctyl adipate 179.49
    dimethyl sulfate 122.87
    ethyl butyrate 227.82
    methyl lactate 163.43
    butyl lactate 179.03
    diethyl carbonate 155.12
    propanediol butyl ether 345.23
    triethyl orthoformate 166.55
    p-tert-butyltoluene 108.62
    methyl 4-tert-butylbenzoate 234.08
    morpholine 1397.19
    tert-butylamine 670.24
    n-dodecanol 117.57
    dimethoxymethane 355.63
    ethylene carbonate 256.8
    cyrene 245.5
    2-ethoxyethyl acetate 262.25
    2-ethylhexyl acetate 232.46
    1,2,4-trichlorobenzene 278.91
    4-methylpyridine 546.54
    dibutyl ether 226.69
    2,6-dimethyl-4-heptanol 150.22
    DEF 342.61
    dimethyl isosorbide 430.69
    tetrachloroethylene 456.91
    eugenol 233.72
    triacetin 249.68
    span 80 320.5
    1,4-butanediol 168.42
    1,1-dichloroethane 655.0
    2-methyl-1-pentanol 370.01
    methyl formate 162.02
    2-methyl-1-butanol 498.32
    n-decane 37.64
    butyronitrile 460.18
    3,7-dimethyl-1-octanol 218.0
    1-chlorooctane 141.52
    1-chlorotetradecane 57.93
    n-nonane 37.85
    undecane 27.31
    tert-butylcyclohexane 66.01
    cyclooctane 41.06
    cyclopentanol 541.81
    tetrahydropyran 1086.34
    tert-amyl methyl ether 418.89
    2,5,8-trioxanonane 425.64
    1-hexene 332.18
    2-isopropoxyethanol 334.79
    2,2,2-trifluoroethanol 103.06
    methyl butyrate 290.79

    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
Rose (Bulgaria) 3a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.02%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.01%
Rose headspace 1 8007-01-0 Rosa damascena Mill., cv. Othello, fam. Rosaceae 0.07%
Elsholtzia ciliata (Vietnam) Elsholtzia ciliata (Thunb.) Hyland., fam. Lamiaceae (Labiatae) 0.5%