4-[(2-Chloro-5-nitroanilino)methylidene]-5-methylidene-2-(4-methylphenyl)pyrazolidin-3-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    6813-05-4

    Molecular formula
    C18H15ClN4O3

    SMILES
    CC1=CC=C(C=C1)N2C(=O)C(=CNC3=C(C=CC(=C3)[N+](=O)[O-])Cl)C(=C)N2

    Retention indicies (RI)

    • DB5: 1400.0

  • Odor profile

    Odorless 58.27%
    Bitter 28.7%
    Grape 28.32%
    Fruity 26.66%
    Cooked 23.81%
    Burnt 23.57%
    Savory 20.07%
    Roasted 19.0%
    Neroli 17.05%
    Meaty 16.5%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    370.8 g/mol

    Flash point est.
    246.04 ˚C

  • Synonyms

    • 6813-05-4
    • 4-[(2-chloro-5-nitroanilino)methylidene]-5-methylidene-2-(4-methylphenyl)pyrazolidin-3-one
    • DTXSID50409488

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.34
    methanol 1.08
    isopropanol 1.13
    water 0.0
    ethyl acetate 6.35
    n-propanol 1.54
    acetone 11.55
    n-butanol 1.54
    acetonitrile 1.3
    DMF 22.92
    toluene 1.18
    isobutanol 1.02
    1,4-dioxane 7.42
    methyl acetate 8.12
    THF 48.42
    2-butanone 24.55
    n-pentanol 1.75
    sec-butanol 2.31
    n-hexane 0.01
    ethylene glycol 0.26
    NMP 21.49
    cyclohexane 0.01
    DMSO 8.33
    n-butyl acetate 4.69
    n-octanol 0.42
    chloroform 10.2
    n-propyl acetate 5.75
    acetic acid 4.69
    dichloromethane 9.03
    cyclohexanone 17.47
    propylene glycol 1.52
    isopropyl acetate 4.38
    DMAc 83.95
    2-ethoxyethanol 10.41
    isopentanol 1.75
    n-heptane 0.01
    ethyl formate 3.26
    1,2-dichloroethane 3.33
    n-hexanol 1.04
    2-methoxyethanol 14.74
    isobutyl acetate 3.12
    tetrachloromethane 0.15
    n-pentyl acetate 3.77
    transcutol 39.52
    n-heptanol 0.88
    ethylbenzene 0.58
    MIBK 5.03
    2-propoxyethanol 13.13
    tert-butanol 1.58
    MTBE 2.5
    2-butoxyethanol 7.96
    propionic acid 2.9
    o-xylene 0.59
    formic acid 1.4
    diethyl ether 0.96
    m-xylene 0.56
    p-xylene 1.04
    chlorobenzene 1.92
    dimethyl carbonate 4.72
    n-octane 0.01
    formamide 3.38
    cyclopentanone 31.88
    2-pentanone 10.7
    anisole 5.06
    cyclopentyl methyl ether 2.64
    gamma-butyrolactone 24.54
    1-methoxy-2-propanol 14.74
    pyridine 14.12
    3-pentanone 6.1
    furfural 23.39
    n-dodecane 0.01
    diethylene glycol 7.35
    diisopropyl ether 0.23
    tert-amyl alcohol 3.03
    acetylacetone 19.57
    n-hexadecane 0.01
    acetophenone 8.78
    methyl propionate 7.48
    isopentyl acetate 5.21
    trichloroethylene 22.97
    n-nonanol 0.6
    cyclohexanol 1.21
    benzyl alcohol 5.54
    2-ethylhexanol 0.86
    isooctanol 0.96
    dipropyl ether 0.94
    1,2-dichlorobenzene 1.95
    ethyl lactate 4.96
    propylene carbonate 10.15
    n-methylformamide 4.76
    2-pentanol 1.03
    n-pentane 0.01
    1-propoxy-2-propanol 9.44
    1-methoxy-2-propyl acetate 13.12
    2-(2-methoxypropoxy) propanol 13.23
    mesitylene 0.22
    ε-caprolactone 15.4
    p-cymene 0.46
    epichlorohydrin 38.02
    1,1,1-trichloroethane 2.48
    2-aminoethanol 1.06
    morpholine-4-carbaldehyde 29.4
    sulfolane 24.48
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 9.94
    n-hexyl acetate 3.1
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 14.57
    sec-butyl acetate 4.14
    tert-butyl acetate 5.5
    decalin 0.02
    glycerin 3.41
    diglyme 27.47
    acrylic acid 3.1
    isopropyl myristate 1.52
    n-butyric acid 4.66
    acetyl acetate 3.86
    di(2-ethylhexyl) phthalate 3.18
    ethyl propionate 4.87
    nitromethane 15.93
    1,2-diethoxyethane 7.15
    benzonitrile 3.62
    trioctyl phosphate 1.37
    1-bromopropane 1.0
    gamma-valerolactone 57.47
    n-decanol 0.47
    triethyl phosphate 2.78
    4-methyl-2-pentanol 0.85
    propionitrile 1.8
    vinylene carbonate 7.92
    1,1,2-trichlorotrifluoroethane 25.57
    DMS 6.02
    cumene 0.37
    2-octanol 0.58
    2-hexanone 9.56
    octyl acetate 2.07
    limonene 0.59
    1,2-dimethoxyethane 20.24
    ethyl orthosilicate 2.45
    tributyl phosphate 1.98
    diacetone alcohol 12.24
    N,N-dimethylaniline 2.81
    acrylonitrile 3.61
    aniline 2.85
    1,3-propanediol 2.7
    bromobenzene 1.62
    dibromomethane 2.55
    1,1,2,2-tetrachloroethane 13.38
    2-methyl-cyclohexyl acetate 4.57
    tetrabutyl urea 3.83
    diisobutyl methanol 0.69
    2-phenylethanol 4.89
    styrene 0.82
    dioctyl adipate 4.24
    dimethyl sulfate 10.13
    ethyl butyrate 4.6
    methyl lactate 8.04
    butyl lactate 5.75
    diethyl carbonate 3.07
    propanediol butyl ether 6.93
    triethyl orthoformate 4.0
    p-tert-butyltoluene 0.46
    methyl 4-tert-butylbenzoate 7.64
    morpholine 12.46
    tert-butylamine 0.4
    n-dodecanol 0.35
    dimethoxymethane 13.49
    ethylene carbonate 4.84
    cyrene 16.68
    2-ethoxyethyl acetate 11.1
    2-ethylhexyl acetate 3.69
    1,2,4-trichlorobenzene 4.01
    4-methylpyridine 10.4
    dibutyl ether 0.95
    2,6-dimethyl-4-heptanol 0.69
    DEF 11.28
    dimethyl isosorbide 21.15
    tetrachloroethylene 4.12
    eugenol 9.84
    triacetin 8.24
    span 80 8.07
    1,4-butanediol 1.13
    1,1-dichloroethane 3.22
    2-methyl-1-pentanol 2.36
    methyl formate 4.29
    2-methyl-1-butanol 1.89
    n-decane 0.02
    butyronitrile 1.94
    3,7-dimethyl-1-octanol 0.84
    1-chlorooctane 0.17
    1-chlorotetradecane 0.09
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.02
    cyclooctane 0.0
    cyclopentanol 1.8
    tetrahydropyran 4.22
    tert-amyl methyl ether 2.6
    2,5,8-trioxanonane 19.79
    1-hexene 0.14
    2-isopropoxyethanol 7.2
    2,2,2-trifluoroethanol 1.57
    methyl butyrate 8.11

    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
Eugenia nitida (Brazil) Eugenia nitida Camb., fam. Myrtaceae 2.0%
Mikania cordata leaf Mikania cordata (Burm.f.) B.L. Robinson var. cordata, fam. Asteraceae 1.4%
Pinus caribaea, var. hondurensis (Malaysia) Pinus caribaea Morelet var. hondurensis Barrett et Golfari, fam. Pinaceae 0.1%