Neryl butyrate

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  • Identifiers

    CAS number
    999-40-6

    Molecular formula
    C14H24O2

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

    Retention indicies (RI)

    • Carbowax: 1840.67

  • Odor profile

    Fruity 90.31%
    Rose 79.24%
    Floral 76.36%
    Green 67.18%
    Sweet 64.69%
    Apple 59.4%
    Waxy 57.51%
    Tropical 56.42%
    Citrus 52.03%
    Geranium 49.35%

    Scent© AI

  • Properties

    XLogP3-AA
    4.3

    Molecular weight
    224.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 239.00 to 240.00 °C. @ 760.00 mm Hg

    Flash point est.
    118.26 ˚C

    Solubility expt.

    • soluble in alcohol; insoluble in water
    • 1 ml in 6 ml 80% alcohol (in ethanol)

  • Synonyms

    • Neryl butyrate
    • 999-40-6
    • Neryl butanoate
    • Nonyl n-butyrate
    • [(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate
    • FEMA No. 2774
    • Neryl butyrate (natural)
    • Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl ester
    • UNII-83580OVF8U
    • Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester
    • 83580OVF8U
    • EINECS 213-660-1
    • NERYL BUTYRATE [FHFI]
    • (Z)-3,7-Dimethyl-2,6-octadienyl butyrate
    • 3,7-Dimethyl-2,6-octadienyl butanoate, cis-
    • 3,7-Dimethyl-2,6-octadienyl butyrate, (Z)-
    • DTXSID60883634
    • 3,7-Dimethyl-2,6-octadienyl butanoate, (Z)-
    • Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, Z)-
    • Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
    • BUTANOIC ACID, 3,7-DIMETHYL-2,6-OCTADIENYL ESTER, (Z)-
    • WE(8:2(2Z,6E)(3Me,7Me)/4:0)
    • ((2Z)-3,7-dimethylocta-2,6-dienyl) butanoate
    • starbld0009582
    • Fema2774
    • Neryl butyrate, >=90%
    • SCHEMBL560282
    • FEMA 2774
    • CHEBI:171774
    • DTXCID601023144
    • LMFA07010626
    • AKOS015839530
    • AS-56524
    • cis-3,7-Dimethyl-2,6-octadienyl butanoate
    • DB-321112
    • (Z)-3,7-Dimethyl-2,6-octadienyl butanoate
    • D93201
    • (Z)-3,7-Dimethylocta-2,6-dien-1-yl butyrate
    • 3,7-Dimethyl-2,6-octadienyl ester(Z)-Butyric acid
    • 3,7-Dimethyl-2,6-octadienyl esterZ)-Butanoic acid
    • 3,7-Dimethyl-2,6-octadienyl ester(Z)-Butanoic acid
    • Q27269405
    • 213-660-1

  • Applications

    Neryl butyrate (CAS 999-40-6) is a fruity–floral flavor and fragrance ester (citrus, neroli, peach/apricot nuances) used to build, round, and sweeten accords in fine fragrances, colognes, soaps, shampoos, detergents, air care, and candles; in flavors it boosts ripe citrus and stone‑fruit notes for soft drinks, alcoholic liqueurs, confectionery, chewing gum, baked goods, and fermented dairy; it functions as a top‑note modifier with good diffusion, softens harsh citral/aldehydic facets, and supports neroli/orange‑blossom themes, blending well with linalool, linalyl/neryl/geranyl esters, citral, and ionones; soluble in ethanol/oils, insoluble in water, with medium volatility and some light/oxidation sensitivity—store cool, sealed, and protected from light; typical use levels are 0.05–2% in perfumes and about 2–50 ppm in foods (higher doses may reveal fatty/butyric off‑notes); ensure compliance with IFRA and local safety and regulatory requirements for flavor and cosmetic use.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1672.43
    methanol 1364.83
    isopropanol 1362.86
    water 0.18
    ethyl acetate 1263.06
    n-propanol 1139.69
    acetone 1220.9
    n-butanol 1257.23
    acetonitrile 805.28
    DMF 725.45
    toluene 605.3
    isobutanol 865.82
    1,4-dioxane 2129.1
    methyl acetate 734.36
    THF 2351.87
    2-butanone 1039.05
    n-pentanol 918.82
    sec-butanol 1314.89
    n-hexane 414.12
    ethylene glycol 59.6
    NMP 748.25
    cyclohexane 568.07
    DMSO 780.79
    n-butyl acetate 969.71
    n-octanol 406.41
    chloroform 2713.27
    n-propyl acetate 780.8
    acetic acid 744.02
    dichloromethane 2076.07
    cyclohexanone 1529.95
    propylene glycol 222.21
    isopropyl acetate 818.93
    DMAc 812.91
    2-ethoxyethanol 813.15
    isopentanol 1109.83
    n-heptane 145.86
    ethyl formate 478.2
    1,2-dichloroethane 1239.77
    n-hexanol 965.31
    2-methoxyethanol 1118.52
    isobutyl acetate 508.94
    tetrachloromethane 345.28
    n-pentyl acetate 563.76
    transcutol 3126.39
    n-heptanol 383.25
    ethylbenzene 389.43
    MIBK 604.4
    2-propoxyethanol 979.48
    tert-butanol 1689.87
    MTBE 1600.36
    2-butoxyethanol 568.36
    propionic acid 543.3
    o-xylene 362.02
    formic acid 129.44
    diethyl ether 1705.57
    m-xylene 411.94
    p-xylene 515.14
    chlorobenzene 677.3
    dimethyl carbonate 145.09
    n-octane 55.26
    formamide 194.92
    cyclopentanone 1095.27
    2-pentanone 992.23
    anisole 592.02
    cyclopentyl methyl ether 1151.62
    gamma-butyrolactone 983.34
    1-methoxy-2-propanol 871.05
    pyridine 1249.4
    3-pentanone 626.64
    furfural 792.32
    n-dodecane 38.13
    diethylene glycol 406.98
    diisopropyl ether 477.29
    tert-amyl alcohol 1426.23
    acetylacetone 786.26
    n-hexadecane 44.33
    acetophenone 497.8
    methyl propionate 563.88
    isopentyl acetate 883.45
    trichloroethylene 2169.63
    n-nonanol 371.29
    cyclohexanol 1169.97
    benzyl alcohol 475.11
    2-ethylhexanol 582.3
    isooctanol 318.78
    dipropyl ether 697.88
    1,2-dichlorobenzene 562.91
    ethyl lactate 264.61
    propylene carbonate 655.78
    n-methylformamide 296.88
    2-pentanol 980.48
    n-pentane 240.19
    1-propoxy-2-propanol 819.0
    1-methoxy-2-propyl acetate 709.84
    2-(2-methoxypropoxy) propanol 608.34
    mesitylene 267.6
    ε-caprolactone 1177.73
    p-cymene 222.74
    epichlorohydrin 1460.65
    1,1,1-trichloroethane 1396.2
    2-aminoethanol 270.52
    morpholine-4-carbaldehyde 924.15
    sulfolane 939.57
    2,2,4-trimethylpentane 119.41
    2-methyltetrahydrofuran 2072.01
    n-hexyl acetate 837.93
    isooctane 88.73
    2-(2-butoxyethoxy)ethanol 845.96
    sec-butyl acetate 595.89
    tert-butyl acetate 811.1
    decalin 195.33
    glycerin 224.61
    diglyme 1368.31
    acrylic acid 305.06
    isopropyl myristate 302.02
    n-butyric acid 1152.06
    acetyl acetate 599.11
    di(2-ethylhexyl) phthalate 255.53
    ethyl propionate 606.63
    nitromethane 791.34
    1,2-diethoxyethane 1169.3
    benzonitrile 596.74
    trioctyl phosphate 177.31
    1-bromopropane 1085.96
    gamma-valerolactone 1331.08
    n-decanol 263.9
    triethyl phosphate 257.34
    4-methyl-2-pentanol 497.18
    propionitrile 669.2
    vinylene carbonate 525.73
    1,1,2-trichlorotrifluoroethane 774.22
    DMS 419.69
    cumene 268.17
    2-octanol 302.38
    2-hexanone 812.75
    octyl acetate 368.12
    limonene 401.16
    1,2-dimethoxyethane 1447.04
    ethyl orthosilicate 283.02
    tributyl phosphate 249.79
    diacetone alcohol 718.27
    N,N-dimethylaniline 396.75
    acrylonitrile 498.97
    aniline 641.82
    1,3-propanediol 554.71
    bromobenzene 751.55
    dibromomethane 1567.14
    1,1,2,2-tetrachloroethane 1949.41
    2-methyl-cyclohexyl acetate 525.93
    tetrabutyl urea 286.5
    diisobutyl methanol 302.36
    2-phenylethanol 510.87
    styrene 480.21
    dioctyl adipate 417.36
    dimethyl sulfate 200.39
    ethyl butyrate 668.28
    methyl lactate 212.24
    butyl lactate 374.23
    diethyl carbonate 393.31
    propanediol butyl ether 509.39
    triethyl orthoformate 447.21
    p-tert-butyltoluene 211.12
    methyl 4-tert-butylbenzoate 441.44
    morpholine 2548.12
    tert-butylamine 1197.74
    n-dodecanol 194.34
    dimethoxymethane 647.54
    ethylene carbonate 498.97
    cyrene 423.16
    2-ethoxyethyl acetate 655.08
    2-ethylhexyl acetate 693.59
    1,2,4-trichlorobenzene 678.55
    4-methylpyridine 1304.13
    dibutyl ether 711.1
    2,6-dimethyl-4-heptanol 302.36
    DEF 867.09
    dimethyl isosorbide 861.89
    tetrachloroethylene 1150.58
    eugenol 418.74
    triacetin 589.93
    span 80 600.56
    1,4-butanediol 208.56
    1,1-dichloroethane 1492.18
    2-methyl-1-pentanol 835.22
    methyl formate 195.76
    2-methyl-1-butanol 972.07
    n-decane 75.08
    butyronitrile 1022.29
    3,7-dimethyl-1-octanol 435.27
    1-chlorooctane 312.87
    1-chlorotetradecane 113.17
    n-nonane 76.16
    undecane 50.77
    tert-butylcyclohexane 176.69
    cyclooctane 136.96
    cyclopentanol 798.37
    tetrahydropyran 2704.29
    tert-amyl methyl ether 979.97
    2,5,8-trioxanonane 878.0
    1-hexene 1066.38
    2-isopropoxyethanol 622.23
    2,2,2-trifluoroethanol 138.93
    methyl butyrate 858.56

    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) (Italy) 1 8008-93-3 Artemisia absinthium L., fam. Asteraceae (Compositae) 2.0%
Geranium 2 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 1.13%
Thymus funkii Thymus funkii Cosson, fam. Lamiaceae (Labiatae) 0.05%
Niaouli (India) Melaleuca quinquenervia (Cav.) S.T. Blake, fam. Myrtaceae 0.05%