Isomeranzin

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  • Identifiers

    CAS number
    1088-17-1

    Molecular formula
    C15H16O4

    SMILES
    CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 70.19%
    Caramellic 43.86%
    Berry 35.52%
    Sweet 34.59%
    Creamy 26.04%
    Burnt 25.96%
    Dry 25.28%
    Nutty 25.22%
    Grape 21.79%
    Herbal 21.52%

     

    Flavor
    Bitter 51.2%
    Fruity 24.72%
    Parsley 19.73%
    Cedarleaf 19.13%
    Lovage 18.95%
    Odorless 18.94%
    Orange flower 18.82%
    Ethyl benzoate 18.79%
    Broom 18.79%
    Heather 18.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.79 (neutral)

    Molecular weight
    260.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    408°C

    Flash point

    • 177.8 ˚C est.

  • Synonyms

    • Isomeranzin
    • 1088-17-1
    • 7-Methoxy-8-(3-methyl-2-oxobutyl)coumarin
    • RefChem:923734
    • Isomerazin
    • 7-Methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one
    • 7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one
    • 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-oxobutyl)-
    • 7-methoxy-8-(3-methyl-2-oxo-butyl)chromen-2-one
    • Isoauraptene
    • Isoaurapten
    • Isomerancin
    • Isomerazin (Standard)
    • MLS002472923
    • orb1297325
    • CHEMBL1718459
    • SCHEMBL28037174
    • SCHEMBL29352773
    • HY-N3468R
    • OMOYQLRHKFGVGN-UHFFFAOYSA-N
    • DTXSID701370990
    • HMS2267B07
    • HY-N3468
    • MFCD20274946
    • AKOS028108669
    • EBC-616772
    • 7-Methoxy-8-(isopentyl-2-one)-coumarin
    • AC-35068
    • DA-74571
    • MS-23665
    • SMR001397034
    • CS-0024318
    • 7-methoxy-8-(2-oxo-3-methylbutyl) coumarin
    • F92963
    • 2H-1-Benzopyran-2-one, 7-methoxy, 8-(2-oxoisopentyl)
    • 1088-17-1

  • Applications

    Isomeranzin, CAS 1088-17-1, is an aromatic compound commonly considered for fragrance-related applications and as an intermediate in organic synthesis. In industry it may be used as an odorant/fragrance ingredient suitable for perfumery and cosmetics, and can be incorporated into household products and coatings/inks as a fragrance additive. It also serves as a building block or intermediate in the synthesis of related aromatic compounds, including pharmaceutical intermediates. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.57
    methanol 39.84
    isopropanol 17.37
    water 0.1
    ethyl acetate 79.52
    n-propanol 20.05
    acetone 104.88
    n-butanol 17.38
    acetonitrile 69.0
    DMF 393.32
    toluene 31.3
    isobutanol 16.43
    1,4-dioxane 145.55
    methyl acetate 119.18
    THF 207.71
    2-butanone 91.99
    n-pentanol 11.73
    sec-butanol 15.43
    n-hexane 0.19
    ethylene glycol 11.17
    NMP 256.88
    cyclohexane 0.58
    DMSO 167.55
    n-butyl acetate 35.38
    n-octanol 2.92
    chloroform 163.87
    n-propyl acetate 43.45
    acetic acid 120.37
    dichloromethane 252.54
    cyclohexanone 119.67
    propylene glycol 8.27
    isopropyl acetate 43.34
    DMAc 468.42
    2-ethoxyethanol 60.54
    isopentanol 23.11
    n-heptane 0.15
    ethyl formate 46.34
    1,2-dichloroethane 171.74
    n-hexanol 8.98
    2-methoxyethanol 133.58
    isobutyl acetate 26.4
    tetrachloromethane 7.24
    n-pentyl acetate 16.64
    transcutol 196.13
    n-heptanol 5.16
    ethylbenzene 13.21
    MIBK 32.55
    2-propoxyethanol 58.78
    tert-butanol 27.86
    MTBE 26.46
    2-butoxyethanol 28.88
    propionic acid 46.03
    o-xylene 18.86
    formic acid 51.45
    diethyl ether 23.46
    m-xylene 15.04
    p-xylene 21.74
    chlorobenzene 55.58
    dimethyl carbonate 75.66
    n-octane 0.1
    formamide 142.16
    cyclopentanone 171.17
    2-pentanone 50.86
    anisole 59.36
    cyclopentyl methyl ether 52.82
    gamma-butyrolactone 234.5
    1-methoxy-2-propanol 63.13
    pyridine 196.51
    3-pentanone 46.53
    furfural 251.51
    n-dodecane 0.14
    diethylene glycol 58.61
    diisopropyl ether 4.91
    tert-amyl alcohol 22.84
    acetylacetone 119.14
    n-hexadecane 0.18
    acetophenone 70.6
    methyl propionate 81.0
    isopentyl acetate 40.82
    trichloroethylene 371.63
    n-nonanol 3.71
    cyclohexanol 19.88
    benzyl alcohol 57.31
    2-ethylhexanol 7.6
    isooctanol 5.4
    dipropyl ether 8.14
    1,2-dichlorobenzene 55.78
    ethyl lactate 21.97
    propylene carbonate 103.58
    n-methylformamide 126.04
    2-pentanol 8.72
    n-pentane 0.17
    1-propoxy-2-propanol 28.38
    1-methoxy-2-propyl acetate 66.01
    2-(2-methoxypropoxy) propanol 45.41
    mesitylene 6.8
    ε-caprolactone 114.63
    p-cymene 7.18
    epichlorohydrin 332.63
    1,1,1-trichloroethane 68.11
    2-aminoethanol 20.29
    morpholine-4-carbaldehyde 326.52
    sulfolane 211.76
    2,2,4-trimethylpentane 0.46
    2-methyltetrahydrofuran 101.5
    n-hexyl acetate 17.79
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 51.99
    sec-butyl acetate 30.99
    tert-butyl acetate 47.51
    decalin 0.87
    glycerin 24.51
    diglyme 143.14
    acrylic acid 61.55
    isopropyl myristate 7.65
    n-butyric acid 55.87
    acetyl acetate 67.76
    di(2-ethylhexyl) phthalate 15.43
    ethyl propionate 41.01
    nitromethane 322.3
    1,2-diethoxyethane 41.04
    benzonitrile 59.37
    trioctyl phosphate 7.05
    1-bromopropane 28.35
    gamma-valerolactone 314.98
    n-decanol 2.9
    triethyl phosphate 21.57
    4-methyl-2-pentanol 7.57
    propionitrile 46.3
    vinylene carbonate 111.16
    1,1,2-trichlorotrifluoroethane 160.73
    DMS 55.93
    cumene 8.35
    2-octanol 2.63
    2-hexanone 33.35
    octyl acetate 9.71
    limonene 8.02
    1,2-dimethoxyethane 143.98
    ethyl orthosilicate 19.52
    tributyl phosphate 11.56
    diacetone alcohol 60.49
    N,N-dimethylaniline 35.05
    acrylonitrile 91.32
    aniline 68.59
    1,3-propanediol 38.86
    bromobenzene 49.0
    dibromomethane 92.23
    1,1,2,2-tetrachloroethane 220.47
    2-methyl-cyclohexyl acetate 30.53
    tetrabutyl urea 16.21
    diisobutyl methanol 5.69
    2-phenylethanol 40.34
    styrene 20.56
    dioctyl adipate 19.04
    dimethyl sulfate 121.58
    ethyl butyrate 30.2
    methyl lactate 39.29
    butyl lactate 17.25
    diethyl carbonate 27.64
    propanediol butyl ether 18.63
    triethyl orthoformate 23.47
    p-tert-butyltoluene 6.37
    methyl 4-tert-butylbenzoate 37.48
    morpholine 170.66
    tert-butylamine 10.25
    n-dodecanol 2.26
    dimethoxymethane 168.38
    ethylene carbonate 83.69
    cyrene 59.37
    2-ethoxyethyl acetate 46.69
    2-ethylhexyl acetate 29.39
    1,2,4-trichlorobenzene 77.89
    4-methylpyridine 173.13
    dibutyl ether 5.98
    2,6-dimethyl-4-heptanol 5.69
    DEF 120.0
    dimethyl isosorbide 97.79
    tetrachloroethylene 117.77
    eugenol 41.33
    triacetin 40.17
    span 80 24.61
    1,4-butanediol 11.06
    1,1-dichloroethane 81.89
    2-methyl-1-pentanol 19.32
    methyl formate 106.28
    2-methyl-1-butanol 20.16
    n-decane 0.19
    butyronitrile 33.12
    3,7-dimethyl-1-octanol 5.89
    1-chlorooctane 1.71
    1-chlorotetradecane 0.96
    n-nonane 0.14
    undecane 0.16
    tert-butylcyclohexane 0.7
    cyclooctane 0.16
    cyclopentanol 26.06
    tetrahydropyran 66.73
    tert-amyl methyl ether 21.89
    2,5,8-trioxanonane 95.53
    1-hexene 2.26
    2-isopropoxyethanol 38.93
    2,2,2-trifluoroethanol 55.97
    methyl butyrate 57.64

    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