Dipropyl isocinchomeronate

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  • Identifiers

    CAS number
    136-45-8

    Molecular formula
    C13H17NO4

    SMILES
    CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Herbal 49.83%
    Fruity 44.73%
    Floral 44.45%
    Sweet 42.68%
    Winey 37.58%
    Odorless 32.79%
    Balsamic 30.33%
    Green 27.77%
    Grape 27.0%
    Caramellic 25.78%

     

    Flavor
    Bitter 43.54%
    Fruity 37.62%
    Grape 24.39%
    Odorless 23.61%
    Aniseed 21.98%
    Ethyl benzoate 21.82%
    Faint 21.56%
    Balsam 21.49%
    Tarragon 21.46%
    Orange flower 21.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.1 (weak acid)

    Molecular weight
    251.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • Liquid at room temperature

    Boiling point

    • BP: 150 °C at 1 mm Hg

    Flash point

    • 157.71 ˚C est.
    • 93.4 °C (200.1 °F) - closed cup

    Solubility expt.

    • Practically insoluble in water
    • Soluble in petroleum distillates such as kerosene, toluene, xylene, methanol, ethanol, and isopropanol
    • Miscible with ethanol, kerosene, methanol, isopropanol

  • Synonyms

    • 136-45-8
    • DIPROPYL PYRIDINE-2,5-DICARBOXYLATE
    • Dipropyl isocinchomeronate
    • Dipropyl 2,5-pyridinedicarboxylate
    • MGK R-326
    • Di-n-propyl isocinchomeronate
    • Caswell No. 400
    • R-326
    • 2,5-Pyridinedicarboxylic acid, dipropyl ester
    • Mgk-326
    • Di-N-propyl-isocinchomeronate
    • ENT 17595
    • NSC 22364
    • Pyridin-2,5-dicarbonsaeure-di-N-propylester
    • EINECS 205-245-9
    • UNII-O572Q51ABJ
    • Di-n-propyl-isocinchomeronate [German]
    • EPA Pesticide Chemical Code 047201
    • BRN 0229600
    • O572Q51ABJ
    • DTXSID8032544
    • AI3-17591
    • Isocinchomeronic Acid Dipropyl Ester
    • NSC-22364
    • Dipropylester kyseliny pyridin-2,5-dikarboxylove
    • Isocinchomeronyl dipropylester
    • Pyridin-2,5-dicarbonsaeure-di-n-propylester [German]
    • Dipropylester kyseliny pyridin-2,5-dikarboxylove [Czech]
    • DTXCID6012544
    • HSDB 6947
    • IITCWRFYJWUUPC-UHFFFAOYSA-
    • 2,5-DIPROPYL PYRIDINE-2,5-DICARBOXYLATE
    • 4-22-00-01633 (Beilstein Handbook Reference)
    • DIPROPYL PYRIDINEDICARBOXYLATE
    • Pyridine-2,5-dicarboxylic acid, dipropyl ester
    • 2,5-PYRIDINEDICARBOXYLIC ACID, 2,5-DIPROPYL ESTER
    • Pyridin-2,5-dicarbonsaeure-di-n-propylester (German)
    • Dipropylester kyseliny pyridin-2,5-dikarboxylove (Czech)
    • Dinpropylisocinchomeronate
    • RefChem:134843
    • Dipropylisocinchomeronic acid
    • 2,5-PCADPE
    • Di-propylisocinchomeronic acid
    • 36169_RIEDEL
    • MGK R326
    • Dipropyl 2,5pyridinedicarboxylate
    • Dipropyl pyridine2,5dicarboxylate
    • Dinpropyl 2,5pyridinedicarboxylate
    • Pyridin2,5dicarbonsaeuredinpropylester
    • 2,5-Pyridinedicarboxylate, dipropyl ester
    • Di-n-propyl 2,5-pyridinedicarboxylic acid
    • Diisopropyl pyridine-2,5-dicarboxylic acid
    • 2,5Pyridinedicarboxylic acid, dipropyl ester
    • DIPROPYL PYRIDINEDICARBOXYLATE [INCI]
    • Dipropylester kyseliny pyridin2,5dikarboxylove
    • IITCWRFYJWUUPC-UHFFFAOYSA-N
    • InChI=1/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
    • MGK 326
    • MGK Repellent 326
    • Di-propylisocinchomeronate
    • Di-n-propyl 2,5-pyridinedicarboxylate
    • Repper 333
    • Isocinchomeronic acid, dipropyl ester
    • MFCD00055315
    • quyingding
    • 2,5-PYRIDINEDICARBOXYLIC ACID DI-N-PROPYL ESTER
    • MGK Repellent 326 (VAN)
    • 2, dipropyl ester
    • 2,5-Pyridinedicarboxylic Acid Dipropyl Ester
    • SCHEMBL338813
    • WLN: T6NJ BVO3 EVO3
    • CHEMBL1899338
    • SCHEMBL29376786
    • MSK20424
    • NSC22364
    • Tox21_300729
    • AKOS015913878
    • NCGC00168289-01
    • NCGC00168289-02
    • NCGC00254635-01
    • AS-76753
    • CAS-136-45-8
    • SY052301
    • CS-0375706
    • NS00005987
    • P0835
    • MGK 326, PESTANAL(R), analytical standard
    • D79937
    • 2,5-Pyridinedicarboxylicacid,2,5-dipropyl ester
    • Q1207805
    • 136-45-8

  • Applications

    Chemical name: Dipropyl isocinchomeronate; CAS number: 136-45-8. Dipropyl isocinchomeronate is used primarily as a fragrance ingredient and as an intermediate in aroma chemistry; in cosmetics and personal care it serves as a fragrance component and a lightweight solvent; in household products it appears as a fragrance constituent in cleaners and air fresheners; in coatings and inks it can function as a fragrance carrier and processing additive; in polymers and plastics it may act as a processing aid or minor plasticizer in certain formulations; and it is commonly evaluated as an intermediate for the synthesis of other aroma compounds. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 109.94
    methanol 145.6
    isopropanol 74.37
    water 0.3
    ethyl acetate 217.05
    n-propanol 95.33
    acetone 350.19
    n-butanol 107.97
    acetonitrile 234.13
    DMF 531.81
    toluene 135.73
    isobutanol 81.91
    1,4-dioxane 204.38
    methyl acetate 217.77
    THF 263.38
    2-butanone 273.6
    n-pentanol 102.57
    sec-butanol 98.09
    n-hexane 5.87
    ethylene glycol 23.9
    NMP 479.89
    cyclohexane 14.11
    DMSO 442.33
    n-butyl acetate 141.4
    n-octanol 37.82
    chloroform 827.1
    n-propyl acetate 150.71
    acetic acid 360.2
    dichloromethane 950.87
    cyclohexanone 421.84
    propylene glycol 30.9
    isopropyl acetate 125.76
    DMAc 525.11
    2-ethoxyethanol 191.91
    isopentanol 106.35
    n-heptane 2.94
    ethyl formate 204.27
    1,2-dichloroethane 664.34
    n-hexanol 74.04
    2-methoxyethanol 266.41
    isobutyl acetate 80.08
    tetrachloromethane 69.93
    n-pentyl acetate 107.21
    transcutol 282.82
    n-heptanol 43.67
    ethylbenzene 70.29
    MIBK 124.81
    2-propoxyethanol 142.24
    tert-butanol 108.51
    MTBE 105.12
    2-butoxyethanol 111.78
    propionic acid 152.49
    o-xylene 95.81
    formic acid 126.56
    diethyl ether 102.76
    m-xylene 81.03
    p-xylene 101.94
    chlorobenzene 308.85
    dimethyl carbonate 107.54
    n-octane 2.85
    formamide 221.08
    cyclopentanone 374.35
    2-pentanone 202.14
    anisole 135.03
    cyclopentyl methyl ether 126.27
    gamma-butyrolactone 413.81
    1-methoxy-2-propanol 160.56
    pyridine 397.94
    3-pentanone 170.74
    furfural 552.03
    n-dodecane 3.18
    diethylene glycol 126.21
    diisopropyl ether 28.71
    tert-amyl alcohol 130.62
    acetylacetone 281.49
    n-hexadecane 3.75
    acetophenone 194.65
    methyl propionate 185.39
    isopentyl acetate 125.17
    trichloroethylene 1288.82
    n-nonanol 35.43
    cyclohexanol 133.45
    benzyl alcohol 172.62
    2-ethylhexanol 51.87
    isooctanol 39.88
    dipropyl ether 33.52
    1,2-dichlorobenzene 283.74
    ethyl lactate 86.24
    propylene carbonate 273.99
    n-methylformamide 244.21
    2-pentanol 66.11
    n-pentane 5.93
    1-propoxy-2-propanol 91.9
    1-methoxy-2-propyl acetate 126.5
    2-(2-methoxypropoxy) propanol 100.01
    mesitylene 45.15
    ε-caprolactone 326.6
    p-cymene 37.54
    epichlorohydrin 585.98
    1,1,1-trichloroethane 405.55
    2-aminoethanol 54.1
    morpholine-4-carbaldehyde 350.92
    sulfolane 514.55
    2,2,4-trimethylpentane 6.93
    2-methyltetrahydrofuran 199.18
    n-hexyl acetate 116.78
    isooctane 3.71
    2-(2-butoxyethoxy)ethanol 127.79
    sec-butyl acetate 92.47
    tert-butyl acetate 126.62
    decalin 11.17
    glycerin 62.23
    diglyme 247.39
    acrylic acid 184.04
    isopropyl myristate 38.39
    n-butyric acid 249.04
    acetyl acetate 178.56
    di(2-ethylhexyl) phthalate 58.0
    ethyl propionate 126.69
    nitromethane 564.66
    1,2-diethoxyethane 107.46
    benzonitrile 248.43
    trioctyl phosphate 39.65
    1-bromopropane 224.22
    gamma-valerolactone 504.23
    n-decanol 26.98
    triethyl phosphate 61.32
    4-methyl-2-pentanol 46.33
    propionitrile 178.01
    vinylene carbonate 304.4
    1,1,2-trichlorotrifluoroethane 409.55
    DMS 126.35
    cumene 46.81
    2-octanol 32.75
    2-hexanone 155.61
    octyl acetate 55.19
    limonene 49.01
    1,2-dimethoxyethane 286.07
    ethyl orthosilicate 54.7
    tributyl phosphate 50.83
    diacetone alcohol 157.2
    N,N-dimethylaniline 95.49
    acrylonitrile 277.23
    aniline 183.54
    1,3-propanediol 105.07
    bromobenzene 307.72
    dibromomethane 573.86
    1,1,2,2-tetrachloroethane 888.75
    2-methyl-cyclohexyl acetate 83.24
    tetrabutyl urea 70.86
    diisobutyl methanol 30.51
    2-phenylethanol 126.05
    styrene 102.45
    dioctyl adipate 68.24
    dimethyl sulfate 182.18
    ethyl butyrate 99.6
    methyl lactate 111.83
    butyl lactate 87.12
    diethyl carbonate 80.47
    propanediol butyl ether 87.03
    triethyl orthoformate 66.3
    p-tert-butyltoluene 32.31
    methyl 4-tert-butylbenzoate 118.0
    morpholine 238.36
    tert-butylamine 59.23
    n-dodecanol 21.33
    dimethoxymethane 220.59
    ethylene carbonate 236.97
    cyrene 142.03
    2-ethoxyethyl acetate 140.73
    2-ethylhexyl acetate 94.19
    1,2,4-trichlorobenzene 296.35
    4-methylpyridine 391.44
    dibutyl ether 42.43
    2,6-dimethyl-4-heptanol 30.51
    DEF 274.98
    dimethyl isosorbide 162.5
    tetrachloroethylene 519.61
    eugenol 125.38
    triacetin 112.13
    span 80 81.6
    1,4-butanediol 60.43
    1,1-dichloroethane 466.43
    2-methyl-1-pentanol 116.83
    methyl formate 209.65
    2-methyl-1-butanol 110.75
    n-decane 4.52
    butyronitrile 183.99
    3,7-dimethyl-1-octanol 44.3
    1-chlorooctane 30.1
    1-chlorotetradecane 13.01
    n-nonane 3.75
    undecane 3.71
    tert-butylcyclohexane 7.86
    cyclooctane 4.46
    cyclopentanol 107.7
    tetrahydropyran 174.99
    tert-amyl methyl ether 98.34
    2,5,8-trioxanonane 156.67
    1-hexene 36.69
    2-isopropoxyethanol 123.33
    2,2,2-trifluoroethanol 142.78
    methyl butyrate 193.29

    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