Neryl isovalerate

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  • Identifiers

    CAS number
    3915-83-1

    Molecular formula
    C15H26O2

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1890.33

  • Odor profile

    Fruity 85.82%
    Rose 75.04%
    Floral 69.31%
    Apple 61.3%
    Sweet 57.07%
    Green 51.39%
    Herbal 50.1%
    Citrus 49.76%
    Tropical 49.03%
    Geranium 44.09%

    Scent© AI

  • Properties

    XLogP3-AA
    4.7

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 145.00 °C. @ 15.00 mm Hg

    Flash point est.
    118.81 ˚C

    Solubility expt.

    • insoluble in water
    • 1 ml in 8 ml 80% alcohol (in ethanol)

  • Synonyms

    • Neryl isovalerate
    • 3915-83-1
    • Neryl isovalerianate
    • Nerol isovalerate
    • Neryl 3-methylbutanoate
    • Neryl 3-methylbutyrate
    • FEMA No. 2778
    • (Z)-Geranyl isovalerate
    • Neryl beta-methylbutyrate
    • Isovaleric acid neryl ester
    • [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
    • UNII-5RC970J93J
    • 5RC970J93J
    • EINECS 223-478-4
    • Neryl .beta.-methyl butyrate
    • Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
    • NERYL ISOVALERATE [FHFI]
    • FEMA 2518
    • DTXSID80884022
    • 3,7-Dimethyl-2,6-octadienyl isovalerate, (Z)-
    • 3,7-Dimethyl-2-cis-6-octadien-1-yl isovalerate
    • Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
    • Butanoic acid, 3-methyl-, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester
    • 3,7-Dimethyl-2,6-octadien-1-yl isopentanoate, cis-
    • 3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, (Z)-
    • 3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, cis-
    • 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, ISOVALERATE, (Z)-
    • 3,7-Dimethyl-isovalerate(E)-2,6-Octadien-1-ol
    • (Z)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate
    • WE(8:2(2Z,6E)(3Me,7Me)/4:0(3Me))
    • (2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate
    • 3,7-Dimethyl-2,6-octadienyl ester(E)-Isovaleric acid
    • ((2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL) 3-METHYLBUTANOATE
    • Neryl beta-methyl butyrate
    • Fema 2778
    • Neryl isovalerate, >=92%
    • Geranyl 3-methylbutanoic acid
    • SCHEMBL1532537
    • DTXCID501023496
    • Butanoic acid, 3-methyl-, (2Z)-3,7-dimethyl-2,6-octadienyl ester
    • LMFA07010625
    • Q27262779
    • (Z)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoic acid
    • (Z)-3,7- DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE
    • (Z)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE
    • CIS-3,7- DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE
    • CIS-3,7-DIMETHYL-2,6-OCTADIEN-1-YL 3-METHYL BUTANOATE
    • 223-478-4

  • Applications

    Neryl isovalerate (CAS 3915-83-1) is the ester of neryl alcohol and isovaleric acid with a sweet, soft neroli/orange-blossom character and a fruity-citrus nuance, used primarily in perfumery and at very low levels in flavor applications; in fragrances it bridges citrus top notes to the floral heart, adding naturalness, diffusion, and tenacity, rounding bergamot/petitgrain/orange themes and enriching white-floral and fruity (pear, apricot) facets with a light green-herbal tint, suitable for fine fragrance, personal care (shampoos, body washes, lotions), soaps, cleaners, candles and air care, and it blends well with ylang-ylang, jasmine, lavender, light woods and musks; in flavors it lifts and “locks” citrus in beverages, candies and syrups and supports tropical-fruit nuances at trace levels, with careful dosing due to high odor impact and adherence to local/IFRA/FEMA guidance; it is also used as a reference in R&D and QC for nerol-derived accords; as an ester it may hydrolyze under strong alkaline conditions, so store tightly closed, cool, and protected from light and oxygen.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1101.7
    methanol 859.18
    isopropanol 1083.43
    water 0.2
    ethyl acetate 1052.93
    n-propanol 829.31
    acetone 1140.29
    n-butanol 975.28
    acetonitrile 618.5
    DMF 748.24
    toluene 521.77
    isobutanol 725.6
    1,4-dioxane 1723.58
    methyl acetate 663.81
    THF 2387.14
    2-butanone 940.93
    n-pentanol 687.98
    sec-butanol 1063.47
    n-hexane 397.23
    ethylene glycol 49.97
    NMP 863.87
    cyclohexane 522.22
    DMSO 720.26
    n-butyl acetate 900.07
    n-octanol 450.31
    chloroform 2603.65
    n-propyl acetate 665.45
    acetic acid 728.04
    dichloromethane 1835.35
    cyclohexanone 1545.9
    propylene glycol 224.52
    isopropyl acetate 728.73
    DMAc 804.02
    2-ethoxyethanol 591.86
    isopentanol 942.6
    n-heptane 168.48
    ethyl formate 442.2
    1,2-dichloroethane 1136.71
    n-hexanol 937.33
    2-methoxyethanol 898.53
    isobutyl acetate 496.03
    tetrachloromethane 338.68
    n-pentyl acetate 566.77
    transcutol 2582.2
    n-heptanol 399.7
    ethylbenzene 365.8
    MIBK 610.78
    2-propoxyethanol 944.57
    tert-butanol 1474.36
    MTBE 1321.79
    2-butoxyethanol 568.37
    propionic acid 513.36
    o-xylene 353.77
    formic acid 112.25
    diethyl ether 1112.01
    m-xylene 420.92
    p-xylene 498.06
    chlorobenzene 671.04
    dimethyl carbonate 168.31
    n-octane 68.72
    formamide 150.14
    cyclopentanone 1243.53
    2-pentanone 891.4
    anisole 565.4
    cyclopentyl methyl ether 1107.66
    gamma-butyrolactone 1125.99
    1-methoxy-2-propanol 850.89
    pyridine 1009.01
    3-pentanone 584.22
    furfural 853.01
    n-dodecane 48.33
    diethylene glycol 411.52
    diisopropyl ether 419.94
    tert-amyl alcohol 1253.16
    acetylacetone 799.04
    n-hexadecane 56.17
    acetophenone 500.26
    methyl propionate 537.78
    isopentyl acetate 850.43
    trichloroethylene 2013.86
    n-nonanol 400.64
    cyclohexanol 1085.15
    benzyl alcohol 448.74
    2-ethylhexanol 563.51
    isooctanol 341.6
    dipropyl ether 625.75
    1,2-dichlorobenzene 607.4
    ethyl lactate 273.65
    propylene carbonate 775.08
    n-methylformamide 277.43
    2-pentanol 856.23
    n-pentane 226.56
    1-propoxy-2-propanol 859.9
    1-methoxy-2-propyl acetate 735.64
    2-(2-methoxypropoxy) propanol 632.62
    mesitylene 292.88
    ε-caprolactone 1216.33
    p-cymene 249.1
    epichlorohydrin 1519.66
    1,1,1-trichloroethane 1383.06
    2-aminoethanol 220.95
    morpholine-4-carbaldehyde 957.4
    sulfolane 1078.21
    2,2,4-trimethylpentane 128.7
    2-methyltetrahydrofuran 1919.18
    n-hexyl acetate 872.51
    isooctane 105.3
    2-(2-butoxyethoxy)ethanol 860.66
    sec-butyl acetate 537.71
    tert-butyl acetate 805.84
    decalin 198.46
    glycerin 218.37
    diglyme 1268.14
    acrylic acid 307.95
    isopropyl myristate 345.77
    n-butyric acid 1084.29
    acetyl acetate 548.44
    di(2-ethylhexyl) phthalate 290.12
    ethyl propionate 538.81
    nitromethane 741.5
    1,2-diethoxyethane 931.53
    benzonitrile 570.28
    trioctyl phosphate 214.46
    1-bromopropane 903.44
    gamma-valerolactone 1461.07
    n-decanol 287.35
    triethyl phosphate 263.88
    4-methyl-2-pentanol 483.87
    propionitrile 533.87
    vinylene carbonate 580.53
    1,1,2-trichlorotrifluoroethane 814.39
    DMS 461.25
    cumene 271.71
    2-octanol 325.62
    2-hexanone 733.34
    octyl acetate 426.28
    limonene 423.69
    1,2-dimethoxyethane 1155.61
    ethyl orthosilicate 280.12
    tributyl phosphate 283.64
    diacetone alcohol 748.76
    N,N-dimethylaniline 382.46
    acrylonitrile 424.64
    aniline 564.49
    1,3-propanediol 486.74
    bromobenzene 724.97
    dibromomethane 1408.98
    1,1,2,2-tetrachloroethane 2029.09
    2-methyl-cyclohexyl acetate 549.48
    tetrabutyl urea 336.05
    diisobutyl methanol 332.52
    2-phenylethanol 518.85
    styrene 417.77
    dioctyl adipate 455.42
    dimethyl sulfate 225.95
    ethyl butyrate 596.59
    methyl lactate 244.81
    butyl lactate 424.06
    diethyl carbonate 381.69
    propanediol butyl ether 592.82
    triethyl orthoformate 435.64
    p-tert-butyltoluene 238.64
    methyl 4-tert-butylbenzoate 505.37
    morpholine 2106.02
    tert-butylamine 993.48
    n-dodecanol 216.82
    dimethoxymethane 593.12
    ethylene carbonate 562.76
    cyrene 464.08
    2-ethoxyethyl acetate 637.29
    2-ethylhexyl acetate 663.22
    1,2,4-trichlorobenzene 729.6
    4-methylpyridine 1126.95
    dibutyl ether 677.87
    2,6-dimethyl-4-heptanol 332.52
    DEF 734.17
    dimethyl isosorbide 933.39
    tetrachloroethylene 1073.24
    eugenol 450.76
    triacetin 652.94
    span 80 660.61
    1,4-butanediol 178.0
    1,1-dichloroethane 1445.2
    2-methyl-1-pentanol 706.48
    methyl formate 215.9
    2-methyl-1-butanol 814.48
    n-decane 89.55
    butyronitrile 825.15
    3,7-dimethyl-1-octanol 477.23
    1-chlorooctane 348.48
    1-chlorotetradecane 137.46
    n-nonane 94.66
    undecane 62.86
    tert-butylcyclohexane 186.78
    cyclooctane 149.36
    cyclopentanol 852.88
    tetrahydropyran 2226.4
    tert-amyl methyl ether 846.9
    2,5,8-trioxanonane 853.0
    1-hexene 826.44
    2-isopropoxyethanol 514.73
    2,2,2-trifluoroethanol 163.2
    methyl butyrate 742.22

    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
Wormwood (Mugwort) 1 8008-93-3 Artemisia absinthium L., fam. Asteraceae (Compositae) 2.1%
Wormwood (Mugwort) (Italy) 1 8008-93-3 Artemisia absinthium L., fam. Asteraceae (Compositae) 2.0%
Helichrysum italicum 1a 8023-95-8 Helichrysum italicum (Roth) G. Don ssp. italicum, fam. Asteraceae 0.18%