Benzyl Nicotinate

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  • Identifiers

    CAS number
    94-44-0

    Molecular formula
    C13H11NO2

    SMILES
    C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 62.23%
    Fruity 60.27%
    Balsamic 59.16%
    Sweet 56.97%
    Floral 49.43%
    Green 37.6%
    Cherry 35.07%
    Spicy 31.79%
    Bitter 31.66%
    Almond 31.55%

     

    Flavor
    Balsam 68.85%
    Herbal 63.94%
    Sweet 60.94%
    Fruity 45.1%
    Tobacco 41.03%
    Oily 40.63%
    Balsamic 39.92%
    Strawberry 38.41%
    Floral 37.61%
    Almond 36.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    4.97 (weak acid)

    Molecular weight
    213.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    360°C

    Flash point

    • 165.17 ˚C est.

  • Synonyms

    • Benzyl nicotinate
    • 94-44-0
    • Nicotinic acid benzyl ester
    • Benzyl pyridine-3-carboxylate
    • Rubriment
    • Pycaril
    • Pykaryl
    • 3-Pyridinecarboxylic acid, phenylmethyl ester
    • Phenylmethyl 3-pyridinecarboxylate
    • S497LCF9C9
    • DTXSID7046542
    • Pyridine-3-carboxylic acid benzyl ester
    • DTXCID5026542
    • CHEBI:31268
    • RefChem:118888
    • 202-332-3
    • Niacin benzyl ester
    • Benzyl nicotinate [JAN]
    • NICOTINIC ACID, BENZYL ESTER
    • MFCD00023584
    • Estru benzylowego kwasu nikotynowego
    • Benzyl nicotinate (JAN)
    • NCGC00166105-01
    • Benzylis nicotinas
    • Nicotinsaeurebenzylester
    • Benzylnicotinate
    • phenylmethyl pyridine-3-carboxylate
    • Pyridin-3-carbonsaeurebenzylester
    • EINECS 202-332-3
    • BRN 0159169
    • UNII-S497LCF9C9
    • 3-pyridinecarboxylic acid phenylmethyl ester
    • Estru benzylowego kwasu nikotynowego [Polish]
    • 4eh5
    • Benzyl nicotinate (Standard)
    • SCHEMBL24600
    • MLS004773910
    • SCHEMBL970912
    • CHEMBL209744
    • orb1299569
    • SCHEMBL2900886
    • SCHEMBL3821920
    • SCHEMBL9195782
    • SCHEMBL29394048
    • HY-B1555R
    • KVYGGMBOZFWZBQ-UHFFFAOYSA-
    • BENZYL NICOTINATE [MART.]
    • HMS1716K12
    • Nicotinic acid, phenylmethyl ester
    • BENZYL NICOTINATE [WHO-DD]
    • CS-B1730
    • HY-B1555
    • Tox21_112318
    • SBB058611
    • AKOS001089628
    • Benzyl nicotinate, >=98.0% (GC)
    • DS-6445
    • EBC-384086
    • FB63422
    • CAS-94-44-0
    • NCGC00166105-02
    • NCGC00166105-03
    • NCGC00166105-04
    • NICOTINIC ACID BENZYL ESTER [MI]
    • AC-13029
    • DA-61592
    • SMR001550568
    • SY033421
    • N0083
    • NS00013404
    • ST50319639
    • D01419
    • D77312
    • SBI-0654043.0001
    • AB01328141-02
    • F241065
    • SR-01000940939
    • Q3876608
    • SR-01000940939-2
    • Benzyl Nicotinate, Pharmaceutical Secondary Standard; Certified Reference Material
    • 0OM
    • InChI=1/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
    • 94-44-0

  • Applications

    Benzyl Nicotinate (CAS 94-44-0) is used in cosmetics and personal care as a topical vasodilator that can produce transient redness and may help enhance the delivery of other active ingredients; it also serves as a fragrance component or odorant in perfumery and related products. In the chemical and pharmaceutical sector, it is a key intermediate for the synthesis of nicotinate esters and related compounds, and is used as a building block in formulation development for topical drug-delivery research. Its use is often governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 99.48
    methanol 162.77
    isopropanol 39.57
    water 0.33
    ethyl acetate 215.36
    n-propanol 67.93
    acetone 79.47
    n-butanol 65.68
    acetonitrile 169.42
    DMF 165.86
    toluene 216.29
    isobutanol 44.04
    1,4-dioxane 186.49
    methyl acetate 162.76
    THF 191.02
    2-butanone 148.42
    n-pentanol 55.95
    sec-butanol 49.36
    n-hexane 1.33
    ethylene glycol 33.29
    NMP 79.99
    cyclohexane 3.2
    DMSO 169.56
    n-butyl acetate 77.44
    n-octanol 12.1
    chloroform 322.14
    n-propyl acetate 92.88
    acetic acid 157.52
    dichloromethane 363.99
    cyclohexanone 131.15
    propylene glycol 37.73
    isopropyl acetate 81.81
    DMAc 312.67
    2-ethoxyethanol 150.09
    isopentanol 69.13
    n-heptane 2.17
    ethyl formate 104.3
    1,2-dichloroethane 335.41
    n-hexanol 45.83
    2-methoxyethanol 245.57
    isobutyl acetate 53.52
    tetrachloromethane 10.82
    n-pentyl acetate 30.76
    transcutol 744.65
    n-heptanol 19.29
    ethylbenzene 59.18
    MIBK 74.09
    2-propoxyethanol 111.19
    tert-butanol 58.51
    MTBE 57.73
    2-butoxyethanol 66.62
    propionic acid 100.01
    o-xylene 73.75
    formic acid 100.47
    diethyl ether 108.9
    m-xylene 81.58
    p-xylene 55.62
    chlorobenzene 143.92
    dimethyl carbonate 80.16
    n-octane 0.82
    formamide 231.62
    cyclopentanone 121.2
    2-pentanone 110.15
    anisole 123.09
    cyclopentyl methyl ether 81.89
    gamma-butyrolactone 193.1
    1-methoxy-2-propanol 133.96
    pyridine 421.84
    3-pentanone 98.8
    furfural 268.08
    n-dodecane 1.01
    diethylene glycol 108.42
    diisopropyl ether 18.02
    tert-amyl alcohol 61.3
    acetylacetone 132.53
    n-hexadecane 1.17
    acetophenone 122.41
    methyl propionate 146.86
    isopentyl acetate 73.64
    trichloroethylene 626.85
    n-nonanol 13.2
    cyclohexanol 56.05
    benzyl alcohol 110.07
    2-ethylhexanol 31.26
    isooctanol 18.65
    dipropyl ether 36.5
    1,2-dichlorobenzene 111.49
    ethyl lactate 48.22
    propylene carbonate 119.53
    n-methylformamide 144.57
    2-pentanol 41.05
    n-pentane 1.45
    1-propoxy-2-propanol 71.29
    1-methoxy-2-propyl acetate 95.67
    2-(2-methoxypropoxy) propanol 89.5
    mesitylene 31.95
    ε-caprolactone 125.56
    p-cymene 23.79
    epichlorohydrin 403.85
    1,1,1-trichloroethane 110.4
    2-aminoethanol 72.36
    morpholine-4-carbaldehyde 164.62
    sulfolane 153.73
    2,2,4-trimethylpentane 2.63
    2-methyltetrahydrofuran 105.92
    n-hexyl acetate 38.48
    isooctane 1.94
    2-(2-butoxyethoxy)ethanol 130.04
    sec-butyl acetate 63.0
    tert-butyl acetate 71.68
    decalin 4.36
    glycerin 70.6
    diglyme 298.02
    acrylic acid 108.56
    isopropyl myristate 18.79
    n-butyric acid 130.46
    acetyl acetate 105.14
    di(2-ethylhexyl) phthalate 25.81
    ethyl propionate 91.07
    nitromethane 329.85
    1,2-diethoxyethane 131.33
    benzonitrile 147.68
    trioctyl phosphate 14.55
    1-bromopropane 94.91
    gamma-valerolactone 202.84
    n-decanol 11.01
    triethyl phosphate 34.69
    4-methyl-2-pentanol 29.23
    propionitrile 148.23
    vinylene carbonate 137.64
    1,1,2-trichlorotrifluoroethane 213.53
    DMS 69.01
    cumene 29.93
    2-octanol 9.76
    2-hexanone 80.25
    octyl acetate 22.53
    limonene 29.08
    1,2-dimethoxyethane 209.73
    ethyl orthosilicate 33.06
    tributyl phosphate 21.22
    diacetone alcohol 96.11
    N,N-dimethylaniline 70.83
    acrylonitrile 239.08
    aniline 190.17
    1,3-propanediol 102.53
    bromobenzene 144.12
    dibromomethane 192.13
    1,1,2,2-tetrachloroethane 400.66
    2-methyl-cyclohexyl acetate 50.62
    tetrabutyl urea 30.44
    diisobutyl methanol 20.82
    2-phenylethanol 78.61
    styrene 85.3
    dioctyl adipate 37.94
    dimethyl sulfate 99.12
    ethyl butyrate 74.19
    methyl lactate 69.04
    butyl lactate 36.98
    diethyl carbonate 57.02
    propanediol butyl ether 53.65
    triethyl orthoformate 47.71
    p-tert-butyltoluene 20.98
    methyl 4-tert-butylbenzoate 64.34
    morpholine 215.4
    tert-butylamine 31.34
    n-dodecanol 9.03
    dimethoxymethane 179.6
    ethylene carbonate 103.44
    cyrene 71.3
    2-ethoxyethyl acetate 76.09
    2-ethylhexyl acetate 54.5
    1,2,4-trichlorobenzene 126.73
    4-methylpyridine 284.58
    dibutyl ether 23.01
    2,6-dimethyl-4-heptanol 20.82
    DEF 143.76
    dimethyl isosorbide 136.74
    tetrachloroethylene 209.43
    eugenol 75.31
    triacetin 65.58
    span 80 51.27
    1,4-butanediol 37.09
    1,1-dichloroethane 163.59
    2-methyl-1-pentanol 67.24
    methyl formate 108.16
    2-methyl-1-butanol 60.13
    n-decane 1.27
    butyronitrile 123.08
    3,7-dimethyl-1-octanol 21.39
    1-chlorooctane 8.65
    1-chlorotetradecane 4.87
    n-nonane 0.99
    undecane 1.11
    tert-butylcyclohexane 3.73
    cyclooctane 1.35
    cyclopentanol 36.61
    tetrahydropyran 135.52
    tert-amyl methyl ether 54.48
    2,5,8-trioxanonane 191.16
    1-hexene 16.69
    2-isopropoxyethanol 86.68
    2,2,2-trifluoroethanol 52.65
    methyl butyrate 108.25

    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