alpha-Irigermanal

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  • Identifiers

    CAS number
    81456-96-4

    Molecular formula
    C31H52O3

    SMILES
    CC1CC=C(C(C1(C)C)CC/C(=C/CCC2(C(/C(=C(\C)/C=O)/CCC2(C)O)CCCO)C)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 84.69%
    Sandalwood 61.25%
    Amber 50.17%
    Powdery 42.04%
    Dry 40.4%
    Sweet 38.6%
    Musk 38.06%
    Balsamic 36.44%
    Waxy 35.03%
    Floral 34.88%

     

    Flavor
    Woody 72.48%
    Floral 62.9%
    Sweet 51.28%
    Herbal 38.48%
    Wood 38.02%
    Balsam 37.57%
    Amber 32.06%
    Flower 30.87%
    Fresh 30.79%
    Citrus 30.49%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.5

    pKa est.
    7.55 (neutral)

    Molecular weight
    472.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    359°C

    Flash point

    • 231.16 ˚C est.

  • Synonyms

    • .alpha.-Irigermanal
    • alpha-Irigermanal
    • DTXSID60420462
    • 81456-96-4
    • RefChem:111260
    • DTXCID00371308
    • NSC360037
    • IRIGERMANAL, ALPHA
    • NSC-360037
    • (2E)-2-{4-Hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-en-1-yl]cyclohexylidene}propanal
    • 81456-96-4

  • Applications

    alpha-Irigermanal (CAS 81456-96-4) is typically used as an odorant and fragrance intermediate in perfumery, enabling the synthesis of irone-like notes; it may be employed as a scent ingredient in cosmetics and personal care formulations; it can be added to household products for fragrance enhancement; in industrial manufacturing it is used as an aroma-chemical intermediate for the synthesis of related fragrance compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.89
    methanol 5.04
    isopropanol 2.03
    water 0.01
    ethyl acetate 7.01
    n-propanol 6.75
    acetone 4.7
    n-butanol 5.71
    acetonitrile 1.11
    DMF 23.28
    toluene 8.71
    isobutanol 3.56
    1,4-dioxane 24.29
    methyl acetate 5.06
    THF 58.47
    2-butanone 9.26
    n-pentanol 5.61
    sec-butanol 3.49
    n-hexane 0.36
    ethylene glycol 0.23
    NMP 41.7
    cyclohexane 0.44
    DMSO 9.8
    n-butyl acetate 6.97
    n-octanol 3.15
    chloroform 33.48
    n-propyl acetate 5.91
    acetic acid 4.87
    dichloromethane 18.92
    cyclohexanone 18.61
    propylene glycol 0.93
    isopropyl acetate 6.71
    DMAc 42.38
    2-ethoxyethanol 13.21
    isopentanol 4.65
    n-heptane 0.31
    ethyl formate 2.96
    1,2-dichloroethane 8.36
    n-hexanol 6.58
    2-methoxyethanol 13.49
    isobutyl acetate 5.28
    tetrachloromethane 3.8
    n-pentyl acetate 9.5
    transcutol 64.4
    n-heptanol 5.55
    ethylbenzene 4.58
    MIBK 7.13
    2-propoxyethanol 27.02
    tert-butanol 2.47
    MTBE 5.87
    2-butoxyethanol 20.3
    propionic acid 3.94
    o-xylene 5.1
    formic acid 1.84
    diethyl ether 6.51
    m-xylene 5.9
    p-xylene 4.46
    chlorobenzene 9.73
    dimethyl carbonate 4.92
    n-octane 0.1
    formamide 2.4
    cyclopentanone 22.74
    2-pentanone 8.5
    anisole 14.53
    cyclopentyl methyl ether 14.98
    gamma-butyrolactone 21.6
    1-methoxy-2-propanol 16.0
    pyridine 21.38
    3-pentanone 7.41
    furfural 20.37
    n-dodecane 0.05
    diethylene glycol 6.86
    diisopropyl ether 1.59
    tert-amyl alcohol 4.13
    acetylacetone 9.82
    n-hexadecane 0.06
    acetophenone 12.75
    methyl propionate 8.37
    isopentyl acetate 8.84
    trichloroethylene 28.94
    n-nonanol 3.91
    cyclohexanol 4.18
    benzyl alcohol 9.45
    2-ethylhexanol 4.13
    isooctanol 4.7
    dipropyl ether 5.53
    1,2-dichlorobenzene 10.5
    ethyl lactate 4.55
    propylene carbonate 9.89
    n-methylformamide 5.39
    2-pentanol 2.78
    n-pentane 0.29
    1-propoxy-2-propanol 18.2
    1-methoxy-2-propyl acetate 17.9
    2-(2-methoxypropoxy) propanol 18.73
    mesitylene 2.88
    ε-caprolactone 21.12
    p-cymene 2.6
    epichlorohydrin 31.93
    1,1,1-trichloroethane 8.36
    2-aminoethanol 1.61
    morpholine-4-carbaldehyde 41.43
    sulfolane 30.36
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 19.41
    n-hexyl acetate 10.64
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 23.94
    sec-butyl acetate 5.67
    tert-butyl acetate 9.66
    decalin 0.46
    glycerin 2.02
    diglyme 47.96
    acrylic acid 3.39
    isopropyl myristate 2.78
    n-butyric acid 7.81
    acetyl acetate 5.3
    di(2-ethylhexyl) phthalate 6.19
    ethyl propionate 6.26
    nitromethane 7.72
    1,2-diethoxyethane 11.97
    benzonitrile 5.74
    trioctyl phosphate 3.4
    1-bromopropane 5.32
    gamma-valerolactone 44.4
    n-decanol 1.94
    triethyl phosphate 5.41
    4-methyl-2-pentanol 2.55
    propionitrile 2.29
    vinylene carbonate 10.24
    1,1,2-trichlorotrifluoroethane 22.76
    DMS 7.96
    cumene 3.03
    2-octanol 2.33
    2-hexanone 8.06
    octyl acetate 4.23
    limonene 3.23
    1,2-dimethoxyethane 25.17
    ethyl orthosilicate 6.07
    tributyl phosphate 3.41
    diacetone alcohol 10.94
    N,N-dimethylaniline 11.31
    acrylonitrile 2.86
    aniline 8.84
    1,3-propanediol 3.36
    bromobenzene 10.47
    dibromomethane 10.9
    1,1,2,2-tetrachloroethane 24.08
    2-methyl-cyclohexyl acetate 9.64
    tetrabutyl urea 5.21
    diisobutyl methanol 2.11
    2-phenylethanol 12.16
    styrene 5.05
    dioctyl adipate 6.97
    dimethyl sulfate 10.89
    ethyl butyrate 7.29
    methyl lactate 5.46
    butyl lactate 9.31
    diethyl carbonate 4.45
    propanediol butyl ether 11.02
    triethyl orthoformate 8.71
    p-tert-butyltoluene 2.63
    methyl 4-tert-butylbenzoate 18.2
    morpholine 33.53
    tert-butylamine 1.43
    n-dodecanol 0.95
    dimethoxymethane 22.07
    ethylene carbonate 7.39
    cyrene 21.83
    2-ethoxyethyl acetate 18.63
    2-ethylhexyl acetate 7.49
    1,2,4-trichlorobenzene 15.73
    4-methylpyridine 16.82
    dibutyl ether 2.58
    2,6-dimethyl-4-heptanol 2.11
    DEF 12.98
    dimethyl isosorbide 36.18
    tetrachloroethylene 15.27
    eugenol 18.12
    triacetin 15.24
    span 80 15.39
    1,4-butanediol 1.37
    1,1-dichloroethane 6.5
    2-methyl-1-pentanol 5.59
    methyl formate 3.29
    2-methyl-1-butanol 5.35
    n-decane 0.16
    butyronitrile 2.91
    3,7-dimethyl-1-octanol 3.27
    1-chlorooctane 1.32
    1-chlorotetradecane 0.26
    n-nonane 0.13
    undecane 0.08
    tert-butylcyclohexane 0.44
    cyclooctane 0.22
    cyclopentanol 4.19
    tetrahydropyran 17.88
    tert-amyl methyl ether 6.17
    2,5,8-trioxanonane 27.87
    1-hexene 1.77
    2-isopropoxyethanol 9.87
    2,2,2-trifluoroethanol 2.17
    methyl butyrate 7.61

    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