Rutamarin

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  • Identifiers

    CAS number
    14882-94-1

    Molecular formula
    C21H24O5

    SMILES
    CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 54.18%
    Woody 48.85%
    Herbal 42.93%
    Floral 42.91%
    Dry 34.65%
    Spicy 30.1%
    Berry 29.12%
    Sweet 27.94%
    Musk 26.05%
    Mint 25.54%

     

    Flavor
    Bitter 66.29%
    Woody 28.2%
    Herbal 26.61%
    Camphor 22.15%
    Heather 20.21%
    Broom 20.03%
    Cedarleaf 19.71%
    Genet 19.62%
    Parsley 19.25%
    Red fruit 19.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.79 (neutral)

    Molecular weight
    356.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    644°C

    Melting point expt.

    • 107 - 108 °C

    Flash point

    • 225.16 ˚C est.

  • Synonyms

    • Rutamarin
    • 14882-94-1
    • 2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate
    • DTXSID501030750
    • 2-(6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro(3,2-g)chromen-2-yl)propan-2-yl acetate
    • RefChem:931015
    • DTXCID101445600
    • 2-(1-acetyloxy)-(1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
    • Chalepin acetate
    • (+/-)-Rutamarin
    • Rutamarin, (+/-)-
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-
    • 2UKD4797WG
    • NSC263654
    • 1092383-76-0
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methylethyl)-, acetate
    • 2-(1-(Acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
    • 2-(6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)propan-2-yl acetate
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-
    • CCRIS 4345
    • NSC 263654
    • BRN 1400300
    • AWMHMGFGCLBSAY-UHFFFAOYSA-N
    • UNII-2UKD4797WG
    • 2-(1-(Acetyloxy)-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
    • 5-19-06-00053 (Beilstein Handbook Reference)
    • SCHEMBL3414299
    • CHEMBL1917738
    • CHEBI:196315
    • NAA16405
    • PAA88294
    • [1-[6-(1,1-dimethylallyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]-1-methyl-ethyl] acetate
    • 2-(1-Acetyloxy-1-methylethyl)-6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
    • 2-[6-(2-METHYLBUT-3-EN-2-YL)-7-OXO-2H,3H,7H-FURO[3,2-G]CHROMEN-2-YL]PROPAN-2-YL ACETATE
    • NS00101187
    • Q27255620
    • 1-[6-(1,1-Dimethylprop-2-en-1-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-1-methylethyl acetate
    • 2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrouro[3,2-g]chromen-2-yl]propan-2-yl acetate
    • 14882-94-1

  • Applications

    Rutamarin (CAS 14882-94-1) is used primarily as an organic synthesis intermediate and building block for the preparation of related specialty chemicals; it is commonly evaluated for fragrance and flavor applications as a potential aroma compound or fixative; in cosmetics and personal care, it may be employed as a specialty ingredient or fragrance component in limited formulations; in pharmaceutical and agrochemical research, it serves as a synthetic precursor for exploring new derivatives; and in polymer and coating technologies, it is studied as a functional intermediate for materials or formulation components, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.2
    methanol 38.22
    isopropanol 40.58
    water 0.02
    ethyl acetate 110.66
    n-propanol 55.71
    acetone 142.07
    n-butanol 49.48
    acetonitrile 65.71
    DMF 337.02
    toluene 52.4
    isobutanol 45.5
    1,4-dioxane 171.87
    methyl acetate 128.98
    THF 383.35
    2-butanone 180.2
    n-pentanol 44.49
    sec-butanol 50.06
    n-hexane 1.5
    ethylene glycol 6.52
    NMP 275.12
    cyclohexane 2.64
    DMSO 234.82
    n-butyl acetate 82.56
    n-octanol 10.53
    chloroform 617.48
    n-propyl acetate 79.98
    acetic acid 143.43
    dichloromethane 436.27
    cyclohexanone 214.16
    propylene glycol 13.48
    isopropyl acetate 77.14
    DMAc 504.75
    2-ethoxyethanol 120.1
    isopentanol 48.65
    n-heptane 0.58
    ethyl formate 66.99
    1,2-dichloroethane 236.4
    n-hexanol 36.04
    2-methoxyethanol 148.74
    isobutyl acetate 64.53
    tetrachloromethane 25.85
    n-pentyl acetate 50.05
    transcutol 236.52
    n-heptanol 16.66
    ethylbenzene 25.19
    MIBK 71.28
    2-propoxyethanol 146.99
    tert-butanol 41.94
    MTBE 49.92
    2-butoxyethanol 70.81
    propionic acid 69.85
    o-xylene 24.57
    formic acid 42.22
    diethyl ether 63.1
    m-xylene 26.92
    p-xylene 37.6
    chlorobenzene 98.76
    dimethyl carbonate 70.68
    n-octane 0.36
    formamide 69.13
    cyclopentanone 231.01
    2-pentanone 114.62
    anisole 75.65
    cyclopentyl methyl ether 98.19
    gamma-butyrolactone 239.42
    1-methoxy-2-propanol 119.67
    pyridine 197.8
    3-pentanone 100.08
    furfural 190.34
    n-dodecane 0.44
    diethylene glycol 86.89
    diisopropyl ether 13.94
    tert-amyl alcohol 49.67
    acetylacetone 133.23
    n-hexadecane 0.55
    acetophenone 88.69
    methyl propionate 114.94
    isopentyl acetate 82.42
    trichloroethylene 514.84
    n-nonanol 12.38
    cyclohexanol 54.12
    benzyl alcohol 73.05
    2-ethylhexanol 20.92
    isooctanol 15.58
    dipropyl ether 23.07
    1,2-dichlorobenzene 90.7
    ethyl lactate 45.22
    propylene carbonate 123.18
    n-methylformamide 114.51
    2-pentanol 30.05
    n-pentane 1.23
    1-propoxy-2-propanol 79.02
    1-methoxy-2-propyl acetate 113.55
    2-(2-methoxypropoxy) propanol 83.32
    mesitylene 12.24
    ε-caprolactone 183.98
    p-cymene 12.71
    epichlorohydrin 419.4
    1,1,1-trichloroethane 159.79
    2-aminoethanol 22.09
    morpholine-4-carbaldehyde 299.05
    sulfolane 253.26
    2,2,4-trimethylpentane 1.41
    2-methyltetrahydrofuran 184.89
    n-hexyl acetate 53.99
    isooctane 0.9
    2-(2-butoxyethoxy)ethanol 90.04
    sec-butyl acetate 60.76
    tert-butyl acetate 69.47
    decalin 2.34
    glycerin 27.96
    diglyme 187.49
    acrylic acid 67.44
    isopropyl myristate 21.04
    n-butyric acid 103.34
    acetyl acetate 72.77
    di(2-ethylhexyl) phthalate 32.54
    ethyl propionate 73.78
    nitromethane 257.08
    1,2-diethoxyethane 76.73
    benzonitrile 79.74
    trioctyl phosphate 18.71
    1-bromopropane 106.11
    gamma-valerolactone 370.75
    n-decanol 8.64
    triethyl phosphate 35.66
    4-methyl-2-pentanol 21.67
    propionitrile 67.68
    vinylene carbonate 124.2
    1,1,2-trichlorotrifluoroethane 226.31
    DMS 83.68
    cumene 16.41
    2-octanol 9.72
    2-hexanone 92.73
    octyl acetate 28.31
    limonene 15.35
    1,2-dimethoxyethane 190.1
    ethyl orthosilicate 34.15
    tributyl phosphate 27.27
    diacetone alcohol 85.33
    N,N-dimethylaniline 51.88
    acrylonitrile 90.22
    aniline 76.45
    1,3-propanediol 48.83
    bromobenzene 95.53
    dibromomethane 253.63
    1,1,2,2-tetrachloroethane 410.65
    2-methyl-cyclohexyl acetate 57.52
    tetrabutyl urea 38.29
    diisobutyl methanol 11.56
    2-phenylethanol 71.57
    styrene 32.87
    dioctyl adipate 40.31
    dimethyl sulfate 125.37
    ethyl butyrate 51.63
    methyl lactate 57.3
    butyl lactate 45.73
    diethyl carbonate 40.76
    propanediol butyl ether 43.95
    triethyl orthoformate 42.84
    p-tert-butyltoluene 10.78
    methyl 4-tert-butylbenzoate 62.49
    morpholine 256.78
    tert-butylamine 19.33
    n-dodecanol 6.31
    dimethoxymethane 174.15
    ethylene carbonate 108.96
    cyrene 93.01
    2-ethoxyethyl acetate 92.75
    2-ethylhexyl acetate 65.44
    1,2,4-trichlorobenzene 116.43
    4-methylpyridine 203.36
    dibutyl ether 18.49
    2,6-dimethyl-4-heptanol 11.56
    DEF 148.14
    dimethyl isosorbide 140.05
    tetrachloroethylene 188.69
    eugenol 67.47
    triacetin 71.55
    span 80 51.65
    1,4-butanediol 21.76
    1,1-dichloroethane 211.39
    2-methyl-1-pentanol 52.9
    methyl formate 88.24
    2-methyl-1-butanol 52.29
    n-decane 0.78
    butyronitrile 66.99
    3,7-dimethyl-1-octanol 17.09
    1-chlorooctane 7.36
    1-chlorotetradecane 2.95
    n-nonane 0.59
    undecane 0.56
    tert-butylcyclohexane 1.82
    cyclooctane 0.65
    cyclopentanol 57.5
    tetrahydropyran 154.33
    tert-amyl methyl ether 45.44
    2,5,8-trioxanonane 117.37
    1-hexene 13.23
    2-isopropoxyethanol 83.69
    2,2,2-trifluoroethanol 52.49
    methyl butyrate 99.52

    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