Neryl formate

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  • Identifiers

    CAS number
    2142-94-1

    Molecular formula
    C11H18O2

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1663.5

  • Odor profile

    Floral 81.03%
    Green 79.25%
    Fruity 77.78%
    Citrus 71.64%
    Rose 71.43%
    Sweet 70.22%
    Waxy 60.03%
    Fresh 58.81%
    Tropical 52.23%
    Geranium 48.67%

    Scent© AI

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    9.02 (weak base)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 113.00 to 114.00 °C. @ 15.00 mm Hg

    Flash point est.
    97.08 ˚C

    Solubility expt.

    • insoluble in water
    • 1ml in 10 ml 70% alcohol (in ethanol)

  • Synonyms

    • Neryl formate
    • 2142-94-1
    • [(2Z)-3,7-dimethylocta-2,6-dienyl] formate
    • Neryl methanoate
    • Formic acid, neryl ester
    • FEMA No. 2776
    • I0Z8J413XD
    • Neryl formate (natural)
    • Neryl 2-methylpropanoate
    • GERANIOL FORMATE
    • UNII-I0Z8J413XD
    • NERYL FORMATE [FHFI]
    • (Z)-3,7-Dimethyl-2,6-octadienyl formate
    • 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, FORMATE, (Z)-
    • FEMA 2514
    • Geranyl methanoate
    • Formic acid, geraniol ester
    • DTXSID701014544
    • EINECS 218-401-6
    • 3,7-Dimethyl-2,6-octadien-1-ol, formate
    • (2E)-3,7-Dimethyl-2,6-octadienyl formate
    • 3,7-Dimethyl-2,6-octadienyl formate, (Z)-
    • cis-3,7-Dimethyl-2,6-octadien-1-ol formate
    • 3,7-Dimethyl-formate(E)-2,6-Octadien-1-ol
    • 3,7-Dimethyl-formate(2E)-2,6-Octadien-1-ol
    • WE(8:2(2Z,6E)(3Me,7Me)/1:0)
    • 3,7-Dimethyl-2,6-octadien-1-yl formate, cis-
    • trans-3, 7-Dimethyl-2,6-octadien-1-yl formate
    • 3,7-Dimethyl-1-formate(2E)-2,6-Octadien-1-ol
    • 3,7-Dimethyl-2,6-octadien-1-yl methanoate, cis-
    • 3,7-Dimethyl-2,6-octadienyl ester(E)-Formic acid
    • trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate
    • (2E)-3,7-dimethyl-2,6-octadien-1-ol, 1-formate
    • ((2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL) FORMATE
    • 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-
    • (E)-geranyl formate
    • (2E)-3,7-dimethylocta-2,6-dien-1-yl formate
    • NSC-21736
    • Neryl formic acid
    • SCHEMBL2822047
    • DTXCID601437117
    • trans-3,6-octadien-1-ol formate
    • trans-3,6-octadien-1-yl formate
    • NSC21736
    • LMFA07010623
    • AKOS006229075
    • WLN: VHO2UY1&3UY1&1 -T
    • 2, 3,7-dimethyl-, formate, (E)-
    • (Z)-3,7-Dimethyl-2,6-octadienyl formic acid
    • (Z)-3,7-Dimethylocta-2,6-dien-1-yl formate
    • (2Z)-3,7-dimethylocta-2,6-dien-1-yl formate
    • formic acid 3,7-dimethyl-octa-2cis,6-dienyl ester
    • Formic acid,7-dimethyl-2,6-octadienyl ester, (E)-
    • (Z)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL FORMATE
    • CIS-3,7- DIMETHYL-2,6-OCTADIEN-1-OL FORMATE
    • (Z)-3,7- DIMETHYL-2,6-OCTADIEN-1-YL FORMATE
    • 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-
    • 218-401-6

  • Applications

    Neryl formate (CAS 2142-94-1) is the formate ester of nerol with a sweet citrus–neroli/orange-blossom floral odor, used primarily as a fragrance ingredient in fine fragrances and in personal-care, soaps, shampoos, detergents, air/household products, and candles to brighten top notes, reinforce neroli, petitgrain and orange facets, and soften white-floral accords; it blends well with bergamot, linalool/linalyl acetate, petitgrain, orange-blossom materials and other citrus terpenes to enhance naturalness; at very low levels it is also used in flavor formulations to impart fresh citrus–floral nuances to beverages, confectionery and baked goods; in R&D/analytical work it serves as a reference/marker in GC–MS profiling of citrus/floral essential oils; handle with attention to hydrolysis/oxidation (store sealed, cool, with antioxidants) and follow IFRA guidance and local allergen-labeling requirements (possible nerol release) in commercial use.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 594.5
    methanol 454.21
    isopropanol 392.05
    water 0.28
    ethyl acetate 448.05
    n-propanol 375.96
    acetone 355.43
    n-butanol 364.02
    acetonitrile 295.1
    DMF 247.02
    toluene 148.47
    isobutanol 218.4
    1,4-dioxane 758.01
    methyl acetate 311.56
    THF 821.21
    2-butanone 351.25
    n-pentanol 231.0
    sec-butanol 311.34
    n-hexane 33.4
    ethylene glycol 51.04
    NMP 217.03
    cyclohexane 59.95
    DMSO 308.22
    n-butyl acetate 256.69
    n-octanol 83.06
    chloroform 799.32
    n-propyl acetate 239.08
    acetic acid 323.8
    dichloromethane 624.11
    cyclohexanone 406.54
    propylene glycol 150.72
    isopropyl acetate 217.54
    DMAc 258.07
    2-ethoxyethanol 338.59
    isopentanol 253.81
    n-heptane 21.78
    ethyl formate 176.3
    1,2-dichloroethane 367.45
    n-hexanol 252.34
    2-methoxyethanol 546.24
    isobutyl acetate 149.31
    tetrachloromethane 86.56
    n-pentyl acetate 122.69
    transcutol 1159.02
    n-heptanol 89.75
    ethylbenzene 90.5
    MIBK 171.31
    2-propoxyethanol 363.96
    tert-butanol 487.46
    MTBE 332.79
    2-butoxyethanol 181.95
    propionic acid 222.91
    o-xylene 94.42
    formic acid 81.97
    diethyl ether 408.47
    m-xylene 111.58
    p-xylene 114.83
    chlorobenzene 168.13
    dimethyl carbonate 65.7
    n-octane 7.98
    formamide 129.92
    cyclopentanone 385.36
    2-pentanone 298.92
    anisole 205.32
    cyclopentyl methyl ether 314.23
    gamma-butyrolactone 369.32
    1-methoxy-2-propanol 403.23
    pyridine 420.23
    3-pentanone 196.85
    furfural 331.76
    n-dodecane 6.38
    diethylene glycol 218.9
    diisopropyl ether 90.16
    tert-amyl alcohol 348.0
    acetylacetone 270.39
    n-hexadecane 7.35
    acetophenone 173.01
    methyl propionate 230.57
    isopentyl acetate 231.62
    trichloroethylene 690.77
    n-nonanol 78.07
    cyclohexanol 276.87
    benzyl alcohol 160.5
    2-ethylhexanol 137.56
    isooctanol 76.55
    dipropyl ether 177.96
    1,2-dichlorobenzene 153.0
    ethyl lactate 104.93
    propylene carbonate 217.1
    n-methylformamide 139.38
    2-pentanol 245.47
    n-pentane 29.18
    1-propoxy-2-propanol 278.94
    1-methoxy-2-propyl acetate 260.57
    2-(2-methoxypropoxy) propanol 217.92
    mesitylene 71.85
    ε-caprolactone 348.94
    p-cymene 62.63
    epichlorohydrin 553.01
    1,1,1-trichloroethane 367.56
    2-aminoethanol 164.2
    morpholine-4-carbaldehyde 336.67
    sulfolane 345.65
    2,2,4-trimethylpentane 17.76
    2-methyltetrahydrofuran 604.2
    n-hexyl acetate 180.36
    isooctane 14.78
    2-(2-butoxyethoxy)ethanol 294.89
    sec-butyl acetate 172.18
    tert-butyl acetate 240.7
    decalin 27.22
    glycerin 138.85
    diglyme 517.5
    acrylic acid 147.74
    isopropyl myristate 75.96
    n-butyric acid 360.22
    acetyl acetate 203.93
    di(2-ethylhexyl) phthalate 75.22
    ethyl propionate 195.72
    nitromethane 381.13
    1,2-diethoxyethane 325.49
    benzonitrile 175.88
    trioctyl phosphate 49.09
    1-bromopropane 255.23
    gamma-valerolactone 487.64
    n-decanol 57.41
    triethyl phosphate 88.57
    4-methyl-2-pentanol 121.55
    propionitrile 238.31
    vinylene carbonate 193.42
    1,1,2-trichlorotrifluoroethane 338.02
    DMS 139.77
    cumene 66.86
    2-octanol 58.28
    2-hexanone 226.05
    octyl acetate 90.51
    limonene 101.9
    1,2-dimethoxyethane 511.61
    ethyl orthosilicate 92.52
    tributyl phosphate 69.25
    diacetone alcohol 269.64
    N,N-dimethylaniline 122.9
    acrylonitrile 227.99
    aniline 201.98
    1,3-propanediol 252.03
    bromobenzene 167.37
    dibromomethane 441.34
    1,1,2,2-tetrachloroethane 593.33
    2-methyl-cyclohexyl acetate 163.17
    tetrabutyl urea 81.09
    diisobutyl methanol 85.89
    2-phenylethanol 163.28
    styrene 108.65
    dioctyl adipate 121.94
    dimethyl sulfate 87.81
    ethyl butyrate 201.33
    methyl lactate 101.97
    butyl lactate 108.52
    diethyl carbonate 132.6
    propanediol butyl ether 176.57
    triethyl orthoformate 140.82
    p-tert-butyltoluene 63.65
    methyl 4-tert-butylbenzoate 151.94
    morpholine 966.88
    tert-butylamine 301.19
    n-dodecanol 43.74
    dimethoxymethane 245.95
    ethylene carbonate 170.73
    cyrene 168.83
    2-ethoxyethyl acetate 199.69
    2-ethylhexyl acetate 175.48
    1,2,4-trichlorobenzene 190.0
    4-methylpyridine 338.36
    dibutyl ether 129.34
    2,6-dimethyl-4-heptanol 85.89
    DEF 254.43
    dimethyl isosorbide 334.39
    tetrachloroethylene 336.75
    eugenol 148.61
    triacetin 194.83
    span 80 188.64
    1,4-butanediol 87.13
    1,1-dichloroethane 412.61
    2-methyl-1-pentanol 184.82
    methyl formate 93.97
    2-methyl-1-butanol 224.13
    n-decane 11.55
    butyronitrile 281.83
    3,7-dimethyl-1-octanol 102.55
    1-chlorooctane 58.46
    1-chlorotetradecane 22.99
    n-nonane 10.93
    undecane 8.14
    tert-butylcyclohexane 27.43
    cyclooctane 16.42
    cyclopentanol 220.51
    tetrahydropyran 754.0
    tert-amyl methyl ether 223.58
    2,5,8-trioxanonane 349.44
    1-hexene 147.05
    2-isopropoxyethanol 232.35
    2,2,2-trifluoroethanol 66.07
    methyl butyrate 255.09

    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
Geranium (Algeria) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium, Bourbon 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium (China) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium (Egypt) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium (Morocco) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Palmarosa (India) 4 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.2%
Palmarosa (India) 1 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.75%
Grapefruit (Georgia-USSR) 1 8016-20-4 Citrus paradisi Macfayden, fam. Rutaceae 0.14%
Geranium (India) 8 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Pelargonium citronellum Pelargonium citronellum J.J.A. v.d. Walt, fam. Geraniaceae 0.05%
Lemon leaf (petitgrain) 1 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 1.0%
Rough lemon leaf (USA) 1 Citrus jambhiri Lush., var. Florida, fam. Rutaceae 1.59%
Chenopodium ambrosioides Chenopodium ambrosioides L., fam. Chenopodiaceae 0.02%
Elsholtzia ciliata (Vietnam) Elsholtzia ciliata (Thunb.) Hyland., fam. Lamiaceae (Labiatae) 0.05%
Palmarosa (India) 8 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. motia Burk., fam. Poaceae 0.1%
Geranium (India) 14a 8000-46-2 Pelargonium species, cultivar Bourbon, fam. Geraniaceae 0.1%
Geranium (India) 14b 8000-46-2 Pelargonium species, cultivar Bourbon, fam. Geraniaceae 0.1%
Murraya koenigii (India) Murraya koenigii (L.) Spreng., fam. Rutaceae 0.05%