(+)-trans-alpha-Irone

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  • Identifiers

    CAS number
    599-45-1

    Molecular formula
    C14H22O

    SMILES
    C[C@H]1CC=C([C@@H](C1(C)C)/C=C/C(=O)C)C

  • Odor profile

    Woody 90.31%
    Floral 83.35%
    Sweet 81.68%
    Violet 71.95%
    Powdery 62.41%
    Orris 60.55%
    Berry 59.41%
    Fruity 54.0%
    Dry 44.09%
    Tobacco 41.27%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    277°C

    Flash point est.
    115.15 ˚C

  • Synonyms

    • (+)-trans-alpha-Irone
    • alpha-Irone, trans-(+)-
    • D-trans-alpha-Irone [MI]
    • UNII-0VYC084P5B
    • 0VYC084P5B
    • (+)-(2S,6S)-trans-alpha-Irone
    • XP1843QRAT
    • 599-45-1
    • 3-Buten-2-one, 4-((1S,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-
    • 90242-81-2
    • (E)-4-[(1S,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one
    • C11350
    • 3-Buten-2-one, 4-((1R,5R)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-
    • DL-trans-alpha-Irone
    • AC1NQZ9U
    • UNII-XP1843QRAT
    • (+/-)-trans-alpha-Irone
    • DL-trans-alpha-Irone [MI]
    • alpha-Irone, trans-(+/-)-
    • CHEBI:62
    • SureCN9384604
    • SCHEMBL9384604
    • DL-TRANS-.ALPHA.-IRONE
    • DTXSID70415203
    • (+)-TRANS-.ALPHA.-IRONE
    • D-TRANS-.ALPHA.-IRONE [MI]
    • (+/-)-TRANS-.ALPHA.-IRONE
    • .ALPHA.-IRONE, TRANS-(+)-
    • DL-TRANS-.ALPHA.-IRONE [MI]
    • .ALPHA.-IRONE, TRANS-(+/-)-
    • (+)-(2S,6S)-TRANS-.ALPHA.-IRONE
    • Q27105217

  • Applications

    (+)-trans-alpha-Irone (CAS 599-45-1) is a signature orris/iris odorant with powdery violet, soft woody elegance, widely used in fine fragrance, cosmetics, and personal/home care to add sophistication, cleanliness, and long-lasting iris effects. In laboratories, this enantiopure trans isomer serves as a GC/MS reference, a probe for olfactory stereochemistry, and a means to reconstitute natural orris profiles with stability, consistency, and cost efficiency versus orris butter; it also helps build and tune violet/ionone accords, enhance substantivity, and act as a key note in candles, reed diffusers, air care, and microencapsulated fragrance systems for textiles.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 463.45
    methanol 379.83
    isopropanol 351.68
    water 0.61
    ethyl acetate 769.3
    n-propanol 410.99
    acetone 746.54
    n-butanol 402.74
    acetonitrile 582.82
    DMF 863.09
    toluene 790.12
    isobutanol 282.7
    1,4-dioxane 1451.75
    methyl acetate 634.96
    THF 1935.89
    2-butanone 757.9
    n-pentanol 190.16
    sec-butanol 299.64
    n-hexane 78.34
    ethylene glycol 45.2
    NMP 836.06
    cyclohexane 182.01
    DMSO 408.3
    n-butyl acetate 536.91
    n-octanol 152.33
    chloroform 1748.55
    n-propyl acetate 331.61
    acetic acid 230.52
    dichloromethane 1428.1
    cyclohexanone 964.35
    propylene glycol 96.05
    isopropyl acetate 488.04
    DMAc 659.12
    2-ethoxyethanol 235.97
    isopentanol 340.89
    n-heptane 47.14
    ethyl formate 314.51
    1,2-dichloroethane 890.22
    n-hexanol 425.13
    2-methoxyethanol 487.96
    isobutyl acetate 234.39
    tetrachloromethane 303.8
    n-pentyl acetate 262.98
    transcutol 1801.81
    n-heptanol 157.64
    ethylbenzene 293.91
    MIBK 354.41
    2-propoxyethanol 586.64
    tert-butanol 446.17
    MTBE 610.78
    2-butoxyethanol 285.92
    propionic acid 253.81
    o-xylene 362.58
    formic acid 76.96
    diethyl ether 775.79
    m-xylene 482.1
    p-xylene 348.74
    chlorobenzene 738.95
    dimethyl carbonate 261.46
    n-octane 15.56
    formamide 164.37
    cyclopentanone 1196.99
    2-pentanone 634.07
    anisole 524.19
    cyclopentyl methyl ether 844.62
    gamma-butyrolactone 1146.06
    1-methoxy-2-propanol 468.35
    pyridine 955.93
    3-pentanone 513.92
    furfural 786.9
    n-dodecane 11.51
    diethylene glycol 289.16
    diisopropyl ether 228.54
    tert-amyl alcohol 326.0
    acetylacetone 614.97
    n-hexadecane 14.1
    acetophenone 377.91
    methyl propionate 572.78
    isopentyl acetate 469.07
    trichloroethylene 1698.08
    n-nonanol 139.45
    cyclohexanol 417.86
    benzyl alcohol 286.45
    2-ethylhexanol 232.05
    isooctanol 128.83
    dipropyl ether 326.01
    1,2-dichlorobenzene 591.52
    ethyl lactate 137.75
    propylene carbonate 563.04
    n-methylformamide 336.29
    2-pentanol 263.35
    n-pentane 80.55
    1-propoxy-2-propanol 434.66
    1-methoxy-2-propyl acetate 604.37
    2-(2-methoxypropoxy) propanol 314.06
    mesitylene 276.18
    ε-caprolactone 779.47
    p-cymene 161.56
    epichlorohydrin 1370.11
    1,1,1-trichloroethane 988.5
    2-aminoethanol 140.67
    morpholine-4-carbaldehyde 918.4
    sulfolane 867.76
    2,2,4-trimethylpentane 42.27
    2-methyltetrahydrofuran 1421.48
    n-hexyl acetate 408.13
    isooctane 36.42
    2-(2-butoxyethoxy)ethanol 449.38
    sec-butyl acetate 280.58
    tert-butyl acetate 487.22
    decalin 76.53
    glycerin 122.58
    diglyme 810.78
    acrylic acid 197.8
    isopropyl myristate 149.64
    n-butyric acid 410.25
    acetyl acetate 423.89
    di(2-ethylhexyl) phthalate 145.91
    ethyl propionate 330.98
    nitromethane 527.03
    1,2-diethoxyethane 595.99
    benzonitrile 460.57
    trioctyl phosphate 99.11
    1-bromopropane 627.73
    gamma-valerolactone 1233.87
    n-decanol 95.46
    triethyl phosphate 159.41
    4-methyl-2-pentanol 172.63
    propionitrile 534.77
    vinylene carbonate 533.69
    1,1,2-trichlorotrifluoroethane 519.21
    DMS 392.83
    cumene 176.0
    2-octanol 101.83
    2-hexanone 327.03
    octyl acetate 184.0
    limonene 227.54
    1,2-dimethoxyethane 558.1
    ethyl orthosilicate 162.42
    tributyl phosphate 132.33
    diacetone alcohol 401.51
    N,N-dimethylaniline 313.95
    acrylonitrile 513.62
    aniline 598.89
    1,3-propanediol 210.59
    bromobenzene 869.36
    dibromomethane 992.58
    1,1,2,2-tetrachloroethane 1258.19
    2-methyl-cyclohexyl acetate 301.94
    tetrabutyl urea 153.48
    diisobutyl methanol 130.27
    2-phenylethanol 393.76
    styrene 348.64
    dioctyl adipate 212.25
    dimethyl sulfate 321.48
    ethyl butyrate 345.16
    methyl lactate 197.49
    butyl lactate 199.51
    diethyl carbonate 235.64
    propanediol butyl ether 252.26
    triethyl orthoformate 240.7
    p-tert-butyltoluene 171.04
    methyl 4-tert-butylbenzoate 320.42
    morpholine 1485.46
    tert-butylamine 338.82
    n-dodecanol 67.81
    dimethoxymethane 665.33
    ethylene carbonate 446.93
    cyrene 264.76
    2-ethoxyethyl acetate 415.28
    2-ethylhexyl acetate 389.46
    1,2,4-trichlorobenzene 680.92
    4-methylpyridine 1104.91
    dibutyl ether 233.54
    2,6-dimethyl-4-heptanol 130.27
    DEF 588.68
    dimethyl isosorbide 640.3
    tetrachloroethylene 736.67
    eugenol 280.12
    triacetin 360.93
    span 80 278.32
    1,4-butanediol 58.62
    1,1-dichloroethane 980.82
    2-methyl-1-pentanol 194.99
    methyl formate 261.26
    2-methyl-1-butanol 302.88
    n-decane 22.28
    butyronitrile 510.89
    3,7-dimethyl-1-octanol 172.21
    1-chlorooctane 127.18
    1-chlorotetradecane 44.06
    n-nonane 21.39
    undecane 15.25
    tert-butylcyclohexane 65.73
    cyclooctane 62.83
    cyclopentanol 389.85
    tetrahydropyran 1469.72
    tert-amyl methyl ether 400.48
    2,5,8-trioxanonane 510.9
    1-hexene 233.79
    2-isopropoxyethanol 199.91
    2,2,2-trifluoroethanol 99.9
    methyl butyrate 373.13

    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
Orris butter 8002-73-1 Iris florentina L., fam. Iridaceae 3.0%
Orris extract Iris pallida L., fam. Iridaceae 4.9%