Butyl nicotinate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    6938-06-3

    Molecular formula
    C10H13NO2

    SMILES
    CCCCOC(=O)C1=CN=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Herbal 67.26%
    Floral 65.22%
    Fruity 63.22%
    Sweet 54.63%
    Green 43.8%
    Balsamic 43.63%
    Woody 38.51%
    Anisic 31.51%
    Tobacco 31.36%
    Spicy 28.68%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    4.97 (weak acid)

    Molecular weight
    179.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    283°C

    Flash point est.
    118.77 ˚C

  • Synonyms

    • Butyl nicotinate
    • 6938-06-3
    • n-Butyl nicotinate
    • 3-Pyridinecarboxylic acid, butyl ester
    • Butyl 3-pyridinecarboxylate
    • butyl pyridine-3-carboxylate
    • Nicotinic acid butyl ester
    • Butylnicotinate
    • Nicotinic acid, butyl ester
    • N-Butyl-nicotinate
    • Ba 2674
    • LD3V8A23CV
    • EINECS 230-064-7
    • NSC 27863
    • NSC 53506
    • NSC-27863
    • NSC-53506
    • BRN 0132654
    • AI3-15771
    • MLS000737289
    • DTXSID4064509
    • BA-2674
    • WLN: T6NJ CVO4
    • 5-22-02-00060 (Beilstein Handbook Reference)
    • MFCD00006390
    • 3-carbobutoxypyridine
    • UNII-LD3V8A23CV
    • Nicotinic acid n-butyl ester
    • SCHEMBL551716
    • CHEMBL1490443
    • DTXCID9046493
    • HMS2270P03
    • NSC27863
    • NSC53506
    • AKOS015891718
    • pyridine-3-carboxylic acid butyl ester
    • DS-3857
    • NCGC00246830-01
    • SMR000528250
    • DB-022992
    • CS-0152098
    • N0084
    • NS00044318
    • A23902
    • D91638
    • Q27282922
    • 230-064-7
    • InChI=1/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1162.76
    methanol 1816.3
    isopropanol 555.89
    water 0.85
    ethyl acetate 700.04
    n-propanol 764.82
    acetone 1260.95
    n-butanol 721.6
    acetonitrile 897.69
    DMF 2655.88
    toluene 425.14
    isobutanol 584.93
    1,4-dioxane 727.02
    methyl acetate 656.5
    THF 834.51
    2-butanone 751.59
    n-pentanol 420.03
    sec-butanol 499.26
    n-hexane 14.93
    ethylene glycol 255.26
    NMP 1506.39
    cyclohexane 42.51
    DMSO 1875.05
    n-butyl acetate 499.88
    n-octanol 105.48
    chloroform 1993.29
    n-propyl acetate 399.4
    acetic acid 1659.79
    dichloromethane 2365.57
    cyclohexanone 1191.53
    propylene glycol 304.07
    isopropyl acetate 364.41
    DMAc 1577.76
    2-ethoxyethanol 570.62
    isopentanol 548.58
    n-heptane 7.78
    ethyl formate 636.77
    1,2-dichloroethane 1657.45
    n-hexanol 330.38
    2-methoxyethanol 1322.56
    isobutyl acetate 233.4
    tetrachloromethane 113.32
    n-pentyl acetate 216.79
    transcutol 1719.27
    n-heptanol 120.17
    ethylbenzene 159.31
    MIBK 318.96
    2-propoxyethanol 558.29
    tert-butanol 585.44
    MTBE 361.8
    2-butoxyethanol 285.98
    propionic acid 705.86
    o-xylene 206.96
    formic acid 621.72
    diethyl ether 353.46
    m-xylene 217.64
    p-xylene 215.77
    chlorobenzene 796.93
    dimethyl carbonate 295.65
    n-octane 3.92
    formamide 1009.59
    cyclopentanone 1141.4
    2-pentanone 642.77
    anisole 383.24
    cyclopentyl methyl ether 434.78
    gamma-butyrolactone 1252.89
    1-methoxy-2-propanol 747.73
    pyridine 1416.64
    3-pentanone 391.06
    furfural 1468.51
    n-dodecane 4.86
    diethylene glycol 520.73
    diisopropyl ether 81.42
    tert-amyl alcohol 498.13
    acetylacetone 693.77
    n-hexadecane 5.78
    acetophenone 421.21
    methyl propionate 586.58
    isopentyl acetate 413.37
    trichloroethylene 3431.83
    n-nonanol 92.05
    cyclohexanol 566.61
    benzyl alcohol 445.75
    2-ethylhexanol 174.52
    isooctanol 100.39
    dipropyl ether 115.49
    1,2-dichlorobenzene 599.52
    ethyl lactate 201.22
    propylene carbonate 758.72
    n-methylformamide 1235.76
    2-pentanol 365.04
    n-pentane 15.5
    1-propoxy-2-propanol 348.07
    1-methoxy-2-propyl acetate 392.55
    2-(2-methoxypropoxy) propanol 273.02
    mesitylene 111.32
    ε-caprolactone 921.73
    p-cymene 79.61
    epichlorohydrin 1684.85
    1,1,1-trichloroethane 828.02
    2-aminoethanol 508.5
    morpholine-4-carbaldehyde 1130.09
    sulfolane 1339.9
    2,2,4-trimethylpentane 16.51
    2-methyltetrahydrofuran 639.2
    n-hexyl acetate 282.56
    isooctane 11.38
    2-(2-butoxyethoxy)ethanol 425.77
    sec-butyl acetate 242.4
    tert-butyl acetate 330.15
    decalin 25.03
    glycerin 400.54
    diglyme 789.98
    acrylic acid 766.81
    isopropyl myristate 88.1
    n-butyric acid 1086.56
    acetyl acetate 447.82
    di(2-ethylhexyl) phthalate 118.69
    ethyl propionate 321.75
    nitromethane 2244.47
    1,2-diethoxyethane 356.28
    benzonitrile 705.93
    trioctyl phosphate 79.08
    1-bromopropane 554.9
    gamma-valerolactone 1473.1
    n-decanol 66.59
    triethyl phosphate 116.81
    4-methyl-2-pentanol 163.52
    propionitrile 714.06
    vinylene carbonate 807.32
    1,1,2-trichlorotrifluoroethane 1164.76
    DMS 276.91
    cumene 98.12
    2-octanol 74.23
    2-hexanone 374.88
    octyl acetate 125.27
    limonene 120.43
    1,2-dimethoxyethane 791.0
    ethyl orthosilicate 107.6
    tributyl phosphate 111.47
    diacetone alcohol 421.92
    N,N-dimethylaniline 230.48
    acrylonitrile 1157.48
    aniline 696.57
    1,3-propanediol 713.18
    bromobenzene 780.19
    dibromomethane 1275.48
    1,1,2,2-tetrachloroethane 2143.07
    2-methyl-cyclohexyl acetate 195.75
    tetrabutyl urea 156.54
    diisobutyl methanol 88.78
    2-phenylethanol 340.82
    styrene 263.66
    dioctyl adipate 154.27
    dimethyl sulfate 436.33
    ethyl butyrate 274.49
    methyl lactate 338.82
    butyl lactate 205.76
    diethyl carbonate 195.3
    propanediol butyl ether 309.45
    triethyl orthoformate 164.23
    p-tert-butyltoluene 68.72
    methyl 4-tert-butylbenzoate 222.48
    morpholine 1093.56
    tert-butylamine 307.5
    n-dodecanol 50.08
    dimethoxymethane 743.96
    ethylene carbonate 613.16
    cyrene 273.92
    2-ethoxyethyl acetate 321.15
    2-ethylhexyl acetate 273.64
    1,2,4-trichlorobenzene 657.28
    4-methylpyridine 1406.45
    dibutyl ether 116.99
    2,6-dimethyl-4-heptanol 88.78
    DEF 940.53
    dimethyl isosorbide 399.53
    tetrachloroethylene 1146.22
    eugenol 276.31
    triacetin 246.94
    span 80 226.02
    1,4-butanediol 256.69
    1,1-dichloroethane 1261.35
    2-methyl-1-pentanol 408.55
    methyl formate 792.27
    2-methyl-1-butanol 577.48
    n-decane 6.93
    butyronitrile 772.5
    3,7-dimethyl-1-octanol 130.13
    1-chlorooctane 60.75
    1-chlorotetradecane 23.88
    n-nonane 5.82
    undecane 5.64
    tert-butylcyclohexane 20.82
    cyclooctane 9.6
    cyclopentanol 502.76
    tetrahydropyran 724.1
    tert-amyl methyl ether 252.46
    2,5,8-trioxanonane 482.1
    1-hexene 116.42
    2-isopropoxyethanol 331.03
    2,2,2-trifluoroethanol 391.1
    methyl butyrate 537.7

    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
Averrhoa bilimbi fruit (Malaysia) Averrhoa bilimbi L., fam. Oxalidaceae 1.6%