Hexyl nicotinate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    23597-82-2

    Molecular formula
    C12H17NO2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Green 80.58%
    Floral 63.8%
    Herbal 62.66%
    Sweet 55.4%
    Fruity 50.39%
    Balsamic 49.9%
    Woody 39.45%
    Fresh 38.45%
    Oily 38.17%
    Earthy 35.81%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    Molecular weight
    207.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    318°C

    Flash point est.
    139.84 ˚C

  • Synonyms

    • Hexyl nicotinate
    • 23597-82-2
    • Hexyl nicotinoate
    • 3-Pyridinecarboxylic acid, hexyl ester
    • Nicotherm
    • Nicotinic acid, hexyl ester
    • hexyl pyridine-3-carboxylate
    • Nicotinic Acid Hexyl Ester
    • Nicotinsaeure-n-hexylester
    • Hexyl 3-pyridinecarboxylate
    • BN07PB44IV
    • DTXSID3046245
    • HYGROPLEX HHG
    • EINECS 245-767-4
    • NSC 72758
    • NSC-72758
    • AI3-15769
    • DTXCID1026245
    • HEXYL NICOTINATE [MART.]
    • HEXYL NICOTINATE [WHO-DD]
    • NCGC00160591-01
    • HEXYL NICOTINATE (MART.)
    • n-Hexyl nicotinate
    • UNII-BN07PB44IV
    • Nicotinic acid n-hexyl ester
    • MFCD00023587
    • Auxiliary substrate, 1a
    • NCIOpen2_003630
    • SCHEMBL285214
    • HEXYL NICOTINATE [INCI]
    • CHEMBL1474122
    • BDBM92668
    • RVYGVBZGSFLJKH-UHFFFAOYSA-
    • NSC72758
    • Tox21_111920
    • AKOS015891857
    • pyridine-3-carboxylic acid hexyl ester
    • NCGC00160591-02
    • AS-15177
    • DA-64132
    • CAS-23597-82-2
    • HY-121660
    • CS-0082983
    • N0329
    • NS00013742
    • D91679
    • Q26840845
    • 245-767-4
    • InChI=1/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2230.24
    methanol 3258.41
    isopropanol 995.22
    water 0.32
    ethyl acetate 2043.06
    n-propanol 1483.88
    acetone 3115.37
    n-butanol 1262.86
    acetonitrile 2116.41
    DMF 4231.97
    toluene 993.05
    isobutanol 1029.66
    1,4-dioxane 1264.22
    methyl acetate 1436.3
    THF 1590.97
    2-butanone 1985.26
    n-pentanol 666.39
    sec-butanol 868.27
    n-hexane 29.66
    ethylene glycol 311.78
    NMP 2635.68
    cyclohexane 70.43
    DMSO 4324.26
    n-butyl acetate 996.82
    n-octanol 125.92
    chloroform 3610.27
    n-propyl acetate 878.44
    acetic acid 2020.69
    dichloromethane 4991.93
    cyclohexanone 2557.53
    propylene glycol 418.19
    isopropyl acetate 954.17
    DMAc 2384.12
    2-ethoxyethanol 1008.55
    isopentanol 969.22
    n-heptane 12.45
    ethyl formate 1168.29
    1,2-dichloroethane 4061.7
    n-hexanol 521.55
    2-methoxyethanol 2339.3
    isobutyl acetate 478.3
    tetrachloromethane 250.34
    n-pentyl acetate 419.22
    transcutol 3086.81
    n-heptanol 161.99
    ethylbenzene 273.7
    MIBK 706.5
    2-propoxyethanol 940.19
    tert-butanol 964.87
    MTBE 854.44
    2-butoxyethanol 446.5
    propionic acid 1158.03
    o-xylene 405.03
    formic acid 690.25
    diethyl ether 969.86
    m-xylene 463.36
    p-xylene 344.64
    chlorobenzene 1471.9
    dimethyl carbonate 572.75
    n-octane 5.61
    formamide 1418.49
    cyclopentanone 2548.29
    2-pentanone 1704.97
    anisole 652.21
    cyclopentyl methyl ether 1025.42
    gamma-butyrolactone 2632.46
    1-methoxy-2-propanol 1357.73
    pyridine 2463.24
    3-pentanone 1033.93
    furfural 2250.42
    n-dodecane 6.23
    diethylene glycol 734.72
    diisopropyl ether 196.39
    tert-amyl alcohol 815.45
    acetylacetone 1623.91
    n-hexadecane 7.57
    acetophenone 685.44
    methyl propionate 1413.58
    isopentyl acetate 808.24
    trichloroethylene 6676.85
    n-nonanol 112.13
    cyclohexanol 990.08
    benzyl alcohol 673.46
    2-ethylhexanol 261.96
    isooctanol 142.68
    dipropyl ether 239.46
    1,2-dichlorobenzene 1077.61
    ethyl lactate 316.11
    propylene carbonate 1327.59
    n-methylformamide 2236.05
    2-pentanol 678.39
    n-pentane 31.06
    1-propoxy-2-propanol 602.86
    1-methoxy-2-propyl acetate 777.54
    2-(2-methoxypropoxy) propanol 391.4
    mesitylene 217.02
    ε-caprolactone 1828.25
    p-cymene 122.72
    epichlorohydrin 3789.37
    1,1,1-trichloroethane 1980.74
    2-aminoethanol 804.86
    morpholine-4-carbaldehyde 1781.86
    sulfolane 2815.44
    2,2,4-trimethylpentane 28.94
    2-methyltetrahydrofuran 1416.57
    n-hexyl acetate 477.55
    isooctane 20.89
    2-(2-butoxyethoxy)ethanol 646.42
    sec-butyl acetate 529.8
    tert-butyl acetate 769.27
    decalin 40.87
    glycerin 506.12
    diglyme 1271.96
    acrylic acid 1107.99
    isopropyl myristate 138.94
    n-butyric acid 1966.09
    acetyl acetate 950.51
    di(2-ethylhexyl) phthalate 166.47
    ethyl propionate 713.22
    nitromethane 3908.3
    1,2-diethoxyethane 794.98
    benzonitrile 1073.39
    trioctyl phosphate 108.14
    1-bromopropane 1462.93
    gamma-valerolactone 2894.12
    n-decanol 80.68
    triethyl phosphate 185.59
    4-methyl-2-pentanol 288.25
    propionitrile 1366.75
    vinylene carbonate 1195.28
    1,1,2-trichlorotrifluoroethane 1934.24
    DMS 497.93
    cumene 157.65
    2-octanol 99.58
    2-hexanone 823.94
    octyl acetate 188.21
    limonene 197.88
    1,2-dimethoxyethane 1354.25
    ethyl orthosilicate 172.26
    tributyl phosphate 157.3
    diacetone alcohol 820.08
    N,N-dimethylaniline 346.82
    acrylonitrile 2055.33
    aniline 1215.5
    1,3-propanediol 1089.46
    bromobenzene 1629.83
    dibromomethane 2888.87
    1,1,2,2-tetrachloroethane 4283.05
    2-methyl-cyclohexyl acetate 332.83
    tetrabutyl urea 223.46
    diisobutyl methanol 132.95
    2-phenylethanol 504.3
    styrene 469.53
    dioctyl adipate 225.58
    dimethyl sulfate 814.72
    ethyl butyrate 501.98
    methyl lactate 585.25
    butyl lactate 335.94
    diethyl carbonate 313.83
    propanediol butyl ether 412.37
    triethyl orthoformate 266.92
    p-tert-butyltoluene 108.96
    methyl 4-tert-butylbenzoate 335.9
    morpholine 2015.1
    tert-butylamine 521.29
    n-dodecanol 60.88
    dimethoxymethane 1502.83
    ethylene carbonate 988.55
    cyrene 396.86
    2-ethoxyethyl acetate 670.33
    2-ethylhexyl acetate 521.03
    1,2,4-trichlorobenzene 1194.77
    4-methylpyridine 2558.79
    dibutyl ether 204.06
    2,6-dimethyl-4-heptanol 132.95
    DEF 2062.6
    dimethyl isosorbide 648.52
    tetrachloroethylene 2299.24
    eugenol 385.89
    triacetin 406.74
    span 80 314.33
    1,4-butanediol 372.98
    1,1-dichloroethane 3024.14
    2-methyl-1-pentanol 636.42
    methyl formate 1346.94
    2-methyl-1-butanol 973.3
    n-decane 9.24
    butyronitrile 1518.56
    3,7-dimethyl-1-octanol 177.6
    1-chlorooctane 93.43
    1-chlorotetradecane 32.99
    n-nonane 8.09
    undecane 7.21
    tert-butylcyclohexane 34.42
    cyclooctane 16.18
    cyclopentanol 862.45
    tetrahydropyran 1549.48
    tert-amyl methyl ether 552.43
    2,5,8-trioxanonane 692.78
    1-hexene 252.05
    2-isopropoxyethanol 610.3
    2,2,2-trifluoroethanol 520.47
    methyl butyrate 1160.25

    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 1.7%