Ethyl alpha-safranate

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  • Identifiers

    CAS number
    35044-57-6

    Molecular formula
    C12H18O2

    SMILES
    CCOC(=O)C1C(=CC=CC1(C)C)C

  • Odor profile

    Fragrance
    Fruity 87.7%
    Herbal 72.68%
    Floral 62.45%
    Spicy 60.35%
    Rose 50.15%
    Apple 47.57%
    Woody 46.94%
    Mint 41.5%
    Sweet 40.23%
    Berry 35.9%

     

    Flavor
    Fruity 50.99%
    Sweet 29.27%
    Bitter 28.64%
    Tropical 26.08%
    Minty 25.42%
    Berry 24.74%
    Herbal 23.98%
    Floral 21.48%
    Old wood 21.05%
    Mint 20.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.59 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    229°C

    Flash point

    • 113.29 ˚C est.

  • Synonyms

    • 35044-57-6
    • Ethyl 2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylate
    • Ethyl dehydrocyclogeranate
    • Ethyl alpha-safranate
    • 1WQ7H1XU14
    • 2,4-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
    • EINECS 252-333-8
    • ethyl 2,6,6-trimethyl-2,4-cyclohexadiene-1-carboxylate
    • ETHYL .ALPHA.-SAFRANATE
    • DTXSID7052026
    • 2,6,6-TRIMETHYL-1-ETHOXYCARBONYLCYCLOHEXA-2,4-DIENE
    • UNII-1WQ7H1XU14
    • SCHEMBL2132797
    • DTXCID9030593
    • AKOS006326927
    • NS00012468
    • 2,6,6-trimethyl-1-ethoxycarbonyl-2,4-cylohexadiene

  • Applications

    Ethyl alpha-safranate (CAS 35044-57-6) is used primarily as an odorant in perfumery, imparting saffron-like notes; it is also employed as a fragrance ingredient in cosmetics and personal care formulations; in household products it may function as a scent additive for air fresheners and cleaners; in the flavor/aroma sector it may be evaluated as a small-amount aroma compound; and it can serve as an intermediate in fragrance synthesis and in related specialty polymers or coatings where controlled aroma release is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 437.09
    methanol 534.03
    isopropanol 444.57
    water 1.43
    ethyl acetate 341.34
    n-propanol 423.14
    acetone 409.82
    n-butanol 419.33
    acetonitrile 479.99
    DMF 655.78
    toluene 395.85
    isobutanol 355.43
    1,4-dioxane 839.15
    methyl acetate 336.69
    THF 1189.4
    2-butanone 378.57
    n-pentanol 302.95
    sec-butanol 416.59
    n-hexane 128.15
    ethylene glycol 82.9
    NMP 661.55
    cyclohexane 277.42
    DMSO 301.48
    n-butyl acetate 275.8
    n-octanol 246.03
    chloroform 1678.37
    n-propyl acetate 215.99
    acetic acid 344.99
    dichloromethane 1123.33
    cyclohexanone 734.04
    propylene glycol 146.9
    isopropyl acetate 211.14
    DMAc 394.76
    2-ethoxyethanol 226.57
    isopentanol 306.55
    n-heptane 91.02
    ethyl formate 278.36
    1,2-dichloroethane 533.22
    n-hexanol 451.47
    2-methoxyethanol 396.06
    isobutyl acetate 154.72
    tetrachloromethane 250.38
    n-pentyl acetate 200.94
    transcutol 394.6
    n-heptanol 199.54
    ethylbenzene 207.48
    MIBK 228.92
    2-propoxyethanol 408.81
    tert-butanol 432.51
    MTBE 307.31
    2-butoxyethanol 200.04
    propionic acid 301.76
    o-xylene 226.23
    formic acid 113.73
    diethyl ether 380.14
    m-xylene 290.25
    p-xylene 260.17
    chlorobenzene 464.26
    dimethyl carbonate 159.1
    n-octane 41.58
    formamide 128.35
    cyclopentanone 748.67
    2-pentanone 347.01
    anisole 280.48
    cyclopentyl methyl ether 548.32
    gamma-butyrolactone 763.35
    1-methoxy-2-propanol 352.3
    pyridine 621.46
    3-pentanone 258.64
    furfural 503.57
    n-dodecane 37.49
    diethylene glycol 266.16
    diisopropyl ether 129.16
    tert-amyl alcohol 365.19
    acetylacetone 298.39
    n-hexadecane 42.96
    acetophenone 234.94
    methyl propionate 290.8
    isopentyl acetate 248.52
    trichloroethylene 1052.97
    n-nonanol 203.36
    cyclohexanol 553.28
    benzyl alcohol 259.61
    2-ethylhexanol 237.17
    isooctanol 157.82
    dipropyl ether 204.61
    1,2-dichlorobenzene 379.76
    ethyl lactate 137.6
    propylene carbonate 469.94
    n-methylformamide 310.79
    2-pentanol 313.67
    n-pentane 125.38
    1-propoxy-2-propanol 295.14
    1-methoxy-2-propyl acetate 248.29
    2-(2-methoxypropoxy) propanol 204.55
    mesitylene 181.06
    ε-caprolactone 539.62
    p-cymene 145.93
    epichlorohydrin 702.01
    1,1,1-trichloroethane 661.44
    2-aminoethanol 187.43
    morpholine-4-carbaldehyde 487.44
    sulfolane 690.71
    2,2,4-trimethylpentane 54.33
    2-methyltetrahydrofuran 784.63
    n-hexyl acetate 340.85
    isooctane 44.19
    2-(2-butoxyethoxy)ethanol 263.68
    sec-butyl acetate 152.67
    tert-butyl acetate 223.89
    decalin 93.89
    glycerin 157.87
    diglyme 364.98
    acrylic acid 250.68
    isopropyl myristate 139.2
    n-butyric acid 416.18
    acetyl acetate 228.61
    di(2-ethylhexyl) phthalate 137.3
    ethyl propionate 212.96
    nitromethane 422.27
    1,2-diethoxyethane 205.42
    benzonitrile 368.39
    trioctyl phosphate 109.12
    1-bromopropane 470.65
    gamma-valerolactone 694.15
    n-decanol 152.41
    triethyl phosphate 116.53
    4-methyl-2-pentanol 167.0
    propionitrile 413.89
    vinylene carbonate 440.48
    1,1,2-trichlorotrifluoroethane 405.17
    DMS 220.69
    cumene 145.29
    2-octanol 174.43
    2-hexanone 244.23
    octyl acetate 176.29
    limonene 197.34
    1,2-dimethoxyethane 399.08
    ethyl orthosilicate 111.09
    tributyl phosphate 118.19
    diacetone alcohol 258.99
    N,N-dimethylaniline 195.24
    acrylonitrile 424.76
    aniline 355.03
    1,3-propanediol 247.35
    bromobenzene 504.05
    dibromomethane 857.45
    1,1,2,2-tetrachloroethane 826.44
    2-methyl-cyclohexyl acetate 197.04
    tetrabutyl urea 155.95
    diisobutyl methanol 126.07
    2-phenylethanol 292.14
    styrene 236.18
    dioctyl adipate 174.85
    dimethyl sulfate 204.24
    ethyl butyrate 195.33
    methyl lactate 160.99
    butyl lactate 169.06
    diethyl carbonate 150.59
    propanediol butyl ether 222.97
    triethyl orthoformate 147.5
    p-tert-butyltoluene 148.35
    methyl 4-tert-butylbenzoate 237.59
    morpholine 849.81
    tert-butylamine 311.54
    n-dodecanol 116.7
    dimethoxymethane 419.16
    ethylene carbonate 369.98
    cyrene 231.5
    2-ethoxyethyl acetate 203.64
    2-ethylhexyl acetate 208.85
    1,2,4-trichlorobenzene 410.57
    4-methylpyridine 609.44
    dibutyl ether 178.35
    2,6-dimethyl-4-heptanol 126.07
    DEF 325.25
    dimethyl isosorbide 354.17
    tetrachloroethylene 526.59
    eugenol 219.91
    triacetin 223.17
    span 80 223.94
    1,4-butanediol 126.09
    1,1-dichloroethane 684.11
    2-methyl-1-pentanol 252.42
    methyl formate 268.91
    2-methyl-1-butanol 333.52
    n-decane 59.83
    butyronitrile 466.75
    3,7-dimethyl-1-octanol 191.56
    1-chlorooctane 180.86
    1-chlorotetradecane 80.39
    n-nonane 60.96
    undecane 46.65
    tert-butylcyclohexane 76.49
    cyclooctane 88.6
    cyclopentanol 572.4
    tetrahydropyran 948.75
    tert-amyl methyl ether 241.81
    2,5,8-trioxanonane 284.56
    1-hexene 278.29
    2-isopropoxyethanol 174.94
    2,2,2-trifluoroethanol 127.1
    methyl butyrate 270.34

    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