beta-HOMOCYCLOCITRAL

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    472-66-2

    Molecular formula
    C11H18O

    SMILES
    CC1=C(C(CCC1)(C)C)CC=O

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1254.0

  • Odor profile

    Fragrance
    Woody 70.3%
    Sweet 65.54%
    Fruity 65.22%
    Floral 60.36%
    Tobacco 48.0%
    Berry 45.77%
    Orris 44.71%
    Powdery 44.37%
    Dry 41.02%
    Violet 39.38%

     

    Flavor
    Woody 73.01%
    Fruity 66.36%
    Herbal 43.43%
    Floral 39.96%
    Spicy 33.23%
    Camphor 33.22%
    Sweet 31.35%
    Orris 30.21%
    Minty 28.35%
    Earthy 28.03%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.67 (weak base)

    Molecular weight
    166.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 58.00 to 59.00 °C. @ 760.40 mm Hg

    Flash point

    • 96.61 ˚C est.

    Solubility expt.

    • Insoluble in water, soluble in fat
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde
    • 472-66-2
    • beta-Homocyclocitral
    • 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
    • 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde
    • FEMA No. 3474
    • 1-CYCLOHEXENE-1-ACETALDEHYDE, 2,6,6-TRIMETHYL-
    • beta-Cyclohomocitral
    • beta-Apo-8-carotenal
    • Cyclohomocitral, beta-
    • Apo-8-carotenal, beta-
    • CQ51RNO61H
    • DTXSID0047088
    • Homocyclocitral, beta-
    • EINECS 207-454-0
    • ghl.PD_Mitscher_leg0.59
    • 2-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehyde
    • .BETA.-HOMOCYCLOCITRAL
    • DTXCID8027088
    • .BETA.-APO-8-CAROTENAL
    • HOMOCYCLOCITRAL, .BETA.-
    • 2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE [FHFI]
    • ?-Homocyclocitral
    • UNII-CQ51RNO61H
    • ss-Homocyclocitral
    • MFCD00012057
    • SCHEMBL881427
    • CHEMBL3184950
    • CHEBI:171820
    • AAA47266
    • Tox21_302284
    • AKOS015912952
    • NCGC00256023-01
    • AS-66249
    • CAS-472-66-2
    • DB-003239
    • NS00013263
    • (2,6,6-trimethyl-1-cyclohexenyl)acetaldehyde
    • 2,6,6-Trimethyl-1-cyclohexane-1-acetaldehyde
    • A12549
    • 2-(2,6,6-trimethylcyclohex-1-enyl)acetaldehyde
    • (2,6,6-Trimethyl-1-cyclohexen-1-yl)acetaldehyde
    • (2,6,6-Trimethyl-1-cyclohexen-1-yl)acetaldehyde #
    • Q27275648
    • 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde, >=75%
    • 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde, technical grade, 80%
    • 207-454-0

  • Applications

    beta-HOMOCYCLOCITRAL, CAS 472-66-2, is used as an aroma compound in perfumery and may be employed as a fragrance ingredient or flavor component in certain applications; it is commonly evaluated as an intermediate in the synthesis of terpenoid fragrance materials in industrial manufacturing; it can be used in cosmetics and personal care products as a fragrance additive; in household products such as air fresheners and cleaners it may be added to provide scent; it may serve as an odorant and may function as a fragrance modifier in coatings/inks; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 741.02
    methanol 720.46
    isopropanol 437.21
    water 1.12
    ethyl acetate 1241.29
    n-propanol 572.72
    acetone 1056.92
    n-butanol 483.15
    acetonitrile 1060.81
    DMF 1040.83
    toluene 597.77
    isobutanol 329.46
    1,4-dioxane 1704.41
    methyl acetate 903.24
    THF 2455.18
    2-butanone 918.16
    n-pentanol 176.92
    sec-butanol 270.71
    n-hexane 29.1
    ethylene glycol 118.32
    NMP 837.51
    cyclohexane 99.04
    DMSO 706.99
    n-butyl acetate 662.06
    n-octanol 116.54
    chloroform 1887.28
    n-propyl acetate 323.88
    acetic acid 355.2
    dichloromethane 2026.44
    cyclohexanone 1217.41
    propylene glycol 123.32
    isopropyl acetate 603.15
    DMAc 541.92
    2-ethoxyethanol 307.25
    isopentanol 331.39
    n-heptane 37.85
    ethyl formate 605.87
    1,2-dichloroethane 1494.03
    n-hexanol 457.19
    2-methoxyethanol 884.98
    isobutyl acetate 200.47
    tetrachloromethane 292.24
    n-pentyl acetate 242.21
    transcutol 1364.86
    n-heptanol 135.66
    ethylbenzene 187.19
    MIBK 365.46
    2-propoxyethanol 841.54
    tert-butanol 453.63
    MTBE 490.72
    2-butoxyethanol 289.75
    propionic acid 390.64
    o-xylene 262.14
    formic acid 164.95
    diethyl ether 822.63
    m-xylene 349.95
    p-xylene 213.66
    chlorobenzene 722.18
    dimethyl carbonate 318.65
    n-octane 14.68
    formamide 301.12
    cyclopentanone 1722.83
    2-pentanone 771.82
    anisole 424.42
    cyclopentyl methyl ether 816.68
    gamma-butyrolactone 1786.48
    1-methoxy-2-propanol 613.68
    pyridine 1094.36
    3-pentanone 602.99
    furfural 1028.37
    n-dodecane 10.52
    diethylene glycol 482.08
    diisopropyl ether 174.22
    tert-amyl alcohol 264.2
    acetylacetone 810.5
    n-hexadecane 12.78
    acetophenone 296.59
    methyl propionate 855.5
    isopentyl acetate 503.12
    trichloroethylene 2251.01
    n-nonanol 104.46
    cyclohexanol 373.96
    benzyl alcohol 247.36
    2-ethylhexanol 211.93
    isooctanol 104.46
    dipropyl ether 309.93
    1,2-dichlorobenzene 547.8
    ethyl lactate 130.62
    propylene carbonate 707.83
    n-methylformamide 756.79
    2-pentanol 225.77
    n-pentane 42.7
    1-propoxy-2-propanol 488.26
    1-methoxy-2-propyl acetate 679.37
    2-(2-methoxypropoxy) propanol 258.21
    mesitylene 194.52
    ε-caprolactone 943.02
    p-cymene 140.06
    epichlorohydrin 2251.37
    1,1,1-trichloroethane 1190.89
    2-aminoethanol 232.61
    morpholine-4-carbaldehyde 939.09
    sulfolane 1143.76
    2,2,4-trimethylpentane 19.33
    2-methyltetrahydrofuran 1355.17
    n-hexyl acetate 339.02
    isooctane 20.81
    2-(2-butoxyethoxy)ethanol 382.85
    sec-butyl acetate 230.58
    tert-butyl acetate 530.34
    decalin 35.53
    glycerin 165.41
    diglyme 738.27
    acrylic acid 304.05
    isopropyl myristate 125.02
    n-butyric acid 641.44
    acetyl acetate 563.82
    di(2-ethylhexyl) phthalate 111.42
    ethyl propionate 375.85
    nitromethane 994.4
    1,2-diethoxyethane 569.77
    benzonitrile 462.82
    trioctyl phosphate 82.97
    1-bromopropane 738.86
    gamma-valerolactone 1715.84
    n-decanol 76.44
    triethyl phosphate 132.64
    4-methyl-2-pentanol 137.07
    propionitrile 880.69
    vinylene carbonate 664.29
    1,1,2-trichlorotrifluoroethane 559.75
    DMS 373.58
    cumene 112.41
    2-octanol 81.78
    2-hexanone 293.48
    octyl acetate 154.2
    limonene 189.89
    1,2-dimethoxyethane 620.67
    ethyl orthosilicate 130.67
    tributyl phosphate 118.01
    diacetone alcohol 441.55
    N,N-dimethylaniline 203.06
    acrylonitrile 891.62
    aniline 512.32
    1,3-propanediol 411.05
    bromobenzene 780.74
    dibromomethane 1219.53
    1,1,2,2-tetrachloroethane 1307.38
    2-methyl-cyclohexyl acetate 236.74
    tetrabutyl urea 133.57
    diisobutyl methanol 122.06
    2-phenylethanol 369.89
    styrene 238.8
    dioctyl adipate 158.6
    dimethyl sulfate 354.2
    ethyl butyrate 376.39
    methyl lactate 236.64
    butyl lactate 173.69
    diethyl carbonate 235.02
    propanediol butyl ether 202.29
    triethyl orthoformate 227.1
    p-tert-butyltoluene 141.89
    methyl 4-tert-butylbenzoate 252.29
    morpholine 1743.52
    tert-butylamine 279.62
    n-dodecanol 57.54
    dimethoxymethane 941.85
    ethylene carbonate 589.19
    cyrene 210.07
    2-ethoxyethyl acetate 445.88
    2-ethylhexyl acetate 375.59
    1,2,4-trichlorobenzene 561.65
    4-methylpyridine 1015.68
    dibutyl ether 176.8
    2,6-dimethyl-4-heptanol 122.06
    DEF 643.39
    dimethyl isosorbide 552.78
    tetrachloroethylene 876.1
    eugenol 235.78
    triacetin 267.88
    span 80 195.56
    1,4-butanediol 89.72
    1,1-dichloroethane 1354.77
    2-methyl-1-pentanol 149.61
    methyl formate 623.18
    2-methyl-1-butanol 260.5
    n-decane 19.73
    butyronitrile 801.23
    3,7-dimethyl-1-octanol 135.22
    1-chlorooctane 106.56
    1-chlorotetradecane 39.14
    n-nonane 18.83
    undecane 14.01
    tert-butylcyclohexane 31.95
    cyclooctane 31.28
    cyclopentanol 454.33
    tetrahydropyran 1506.32
    tert-amyl methyl ether 293.89
    2,5,8-trioxanonane 428.44
    1-hexene 125.23
    2-isopropoxyethanol 207.88
    2,2,2-trifluoroethanol 163.72
    methyl butyrate 427.44

    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
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.01%
Catharanthus roseus marcs Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.1%
Cerastium candidissimum (Greece) Cerastium candidissimum Correns, fam. Caryophyllaceae 0.3%