Isopropyl nicotinate

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  • Identifiers

    CAS number
    553-60-6

    Molecular formula
    C9H11NO2

    SMILES
    CC(C)OC(=O)C1=CN=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fruity 83.19%
    Floral 69.22%
    Herbal 67.29%
    Sweet 45.12%
    Tobacco 37.05%
    Berry 33.77%
    Balsamic 30.53%
    Green 29.39%
    Grape 28.89%
    Woody 27.11%

    Scent© AI

  • Properties

    XLogP3-AA
    1.6

    Molecular weight
    165.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    247°C

    Flash point est.
    100.0 ˚C

  • Synonyms

    • Isopropyl nicotinate
    • 553-60-6
    • propan-2-yl pyridine-3-carboxylate
    • Nipyl
    • 3-Pyridinecarboxylic acid, 1-methylethyl ester
    • Nicotinic acid, isopropyl ester
    • isopropylnicotinate
    • iso-Propyl nicotinate
    • Isopropyl pyridine-3-carboxylate
    • UNII-900M2HXF1R
    • 900M2HXF1R
    • NSC 6860
    • NSC-6860
    • EINECS 209-043-1
    • ISOPROPYL 3-PYRIDYLCARBOXYLATE
    • DTXSID9060285
    • ISOPROPYL 3-PYRIDINECARBOXYLAT
    • isopropylnicotinat
    • MFCD00023583
    • SCHEMBL1628833
    • DTXCID4041864
    • NSC6860
    • ISOPROPYL NICOTINATE [INCI]
    • AAA55360
    • BBL100302
    • STL553896
    • AKOS006240840
    • Nicotinic acid, isopropyl ester (8CI)
    • DB-142548
    • CS-0240172
    • NS00022365
    • EN300-226213
    • pyridine-3-carboxylic acid 1-methylethyl ester
    • Q27271262
    • Z209417626
    • 209-043-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.65
    methanol 226.17
    isopropanol 138.05
    water 2.74
    ethyl acetate 81.3
    n-propanol 144.12
    acetone 167.8
    n-butanol 133.45
    acetonitrile 92.18
    DMF 525.82
    toluene 48.2
    isobutanol 123.18
    1,4-dioxane 151.24
    methyl acetate 97.86
    THF 259.78
    2-butanone 122.44
    n-pentanol 99.79
    sec-butanol 123.71
    n-hexane 7.53
    ethylene glycol 91.8
    NMP 482.98
    cyclohexane 11.57
    DMSO 314.12
    n-butyl acetate 77.98
    n-octanol 58.93
    chloroform 463.33
    n-propyl acetate 61.74
    acetic acid 344.43
    dichloromethane 371.6
    cyclohexanone 231.61
    propylene glycol 131.73
    isopropyl acetate 56.72
    DMAc 452.66
    2-ethoxyethanol 107.73
    isopentanol 114.96
    n-heptane 5.32
    ethyl formate 89.15
    1,2-dichloroethane 186.61
    n-hexanol 103.63
    2-methoxyethanol 224.83
    isobutyl acetate 46.51
    tetrachloromethane 32.54
    n-pentyl acetate 52.12
    transcutol 246.15
    n-heptanol 51.37
    ethylbenzene 40.34
    MIBK 70.92
    2-propoxyethanol 152.77
    tert-butanol 165.3
    MTBE 81.84
    2-butoxyethanol 86.66
    propionic acid 171.96
    o-xylene 50.65
    formic acid 125.37
    diethyl ether 52.25
    m-xylene 49.11
    p-xylene 55.72
    chlorobenzene 116.48
    dimethyl carbonate 66.92
    n-octane 3.18
    formamide 113.28
    cyclopentanone 273.6
    2-pentanone 98.89
    anisole 88.12
    cyclopentyl methyl ether 111.95
    gamma-butyrolactone 312.81
    1-methoxy-2-propanol 172.3
    pyridine 167.06
    3-pentanone 80.32
    furfural 304.58
    n-dodecane 4.56
    diethylene glycol 148.52
    diisopropyl ether 19.97
    tert-amyl alcohol 138.86
    acetylacetone 118.85
    n-hexadecane 5.05
    acetophenone 107.65
    methyl propionate 99.52
    isopentyl acetate 77.49
    trichloroethylene 438.13
    n-nonanol 50.08
    cyclohexanol 139.95
    benzyl alcohol 99.36
    2-ethylhexanol 58.24
    isooctanol 43.69
    dipropyl ether 37.83
    1,2-dichlorobenzene 119.98
    ethyl lactate 70.42
    propylene carbonate 195.85
    n-methylformamide 172.49
    2-pentanol 83.18
    n-pentane 6.66
    1-propoxy-2-propanol 101.81
    1-methoxy-2-propyl acetate 90.51
    2-(2-methoxypropoxy) propanol 109.6
    mesitylene 32.88
    ε-caprolactone 182.43
    p-cymene 32.4
    epichlorohydrin 268.49
    1,1,1-trichloroethane 154.52
    2-aminoethanol 136.24
    morpholine-4-carbaldehyde 289.23
    sulfolane 428.15
    2,2,4-trimethylpentane 8.69
    2-methyltetrahydrofuran 161.81
    n-hexyl acetate 89.01
    isooctane 5.5
    2-(2-butoxyethoxy)ethanol 121.01
    sec-butyl acetate 46.41
    tert-butyl acetate 71.7
    decalin 11.6
    glycerin 173.57
    diglyme 178.71
    acrylic acid 191.99
    isopropyl myristate 36.55
    n-butyric acid 183.77
    acetyl acetate 71.76
    di(2-ethylhexyl) phthalate 59.07
    ethyl propionate 65.86
    nitromethane 272.01
    1,2-diethoxyethane 60.07
    benzonitrile 127.81
    trioctyl phosphate 41.08
    1-bromopropane 92.14
    gamma-valerolactone 297.74
    n-decanol 39.59
    triethyl phosphate 47.37
    4-methyl-2-pentanol 54.1
    propionitrile 94.74
    vinylene carbonate 193.94
    1,1,2-trichlorotrifluoroethane 276.73
    DMS 82.98
    cumene 34.22
    2-octanol 38.02
    2-hexanone 73.99
    octyl acetate 51.65
    limonene 45.16
    1,2-dimethoxyethane 154.95
    ethyl orthosilicate 43.19
    tributyl phosphate 47.78
    diacetone alcohol 114.36
    N,N-dimethylaniline 78.17
    acrylonitrile 143.1
    aniline 103.39
    1,3-propanediol 147.04
    bromobenzene 107.87
    dibromomethane 235.98
    1,1,2,2-tetrachloroethane 356.65
    2-methyl-cyclohexyl acetate 70.79
    tetrabutyl urea 67.89
    diisobutyl methanol 35.03
    2-phenylethanol 94.44
    styrene 50.97
    dioctyl adipate 64.47
    dimethyl sulfate 127.9
    ethyl butyrate 61.53
    methyl lactate 104.17
    butyl lactate 68.28
    diethyl carbonate 55.41
    propanediol butyl ether 112.83
    triethyl orthoformate 49.99
    p-tert-butyltoluene 30.64
    methyl 4-tert-butylbenzoate 101.98
    morpholine 189.15
    tert-butylamine 89.06
    n-dodecanol 31.66
    dimethoxymethane 145.6
    ethylene carbonate 140.86
    cyrene 133.39
    2-ethoxyethyl acetate 66.92
    2-ethylhexyl acetate 58.76
    1,2,4-trichlorobenzene 145.42
    4-methylpyridine 168.22
    dibutyl ether 40.7
    2,6-dimethyl-4-heptanol 35.03
    DEF 162.22
    dimethyl isosorbide 158.71
    tetrachloroethylene 196.44
    eugenol 111.21
    triacetin 95.68
    span 80 102.06
    1,4-butanediol 75.72
    1,1-dichloroethane 179.68
    2-methyl-1-pentanol 100.0
    methyl formate 133.68
    2-methyl-1-butanol 116.02
    n-decane 6.17
    butyronitrile 111.78
    3,7-dimethyl-1-octanol 56.22
    1-chlorooctane 31.78
    1-chlorotetradecane 15.31
    n-nonane 5.56
    undecane 5.14
    tert-butylcyclohexane 11.3
    cyclooctane 3.92
    cyclopentanol 153.87
    tetrahydropyran 131.73
    tert-amyl methyl ether 73.58
    2,5,8-trioxanonane 148.36
    1-hexene 33.87
    2-isopropoxyethanol 82.43
    2,2,2-trifluoroethanol 113.72
    methyl butyrate 93.21

    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