Isocyclocitral

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  • Identifiers

    CAS number
    67634-07-5

    Molecular formula
    C10H16O

    SMILES
    CC1C=C(CC(C1C)C=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 94.48%
    Herbal 66.75%
    Leafy 59.73%
    Aldehydic 58.39%
    Fresh 51.29%
    Woody 49.64%
    Cortex 46.96%
    Citrus 44.11%
    Floral 43.45%
    Spicy 36.63%

     

    Flavor
    Herbal 46.81%
    Spice 44.41%
    Minty 43.57%
    Spicy 41.92%
    Sweet 41.87%
    Mint 38.62%
    Woody 38.12%
    Green 32.46%
    Fresh 31.43%
    Fruity 29.62%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.23 (weak base)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    205°C

    Flash point

    • 81.57 ˚C est.

  • Synonyms

    • 3,5,6-Trimethylcyclohex-3-ene-1-carbaldehyde
    • 67634-07-5
    • 3,5,6-Trimethyl-3-cyclohexene-1-carboxaldehyde
    • Trimethylcyclohexenecarbaldehyde
    • UNII-38HRF2I56T
    • 38HRF2I56T
    • 3-Cyclohexene-1-carboxaldehyde, 3,5,6-trimethyl-
    • EINECS 266-810-3
    • 3,5,6-trimethyl-3-cyclohexene-1-carbaldehyde
    • DTXSID80274040
    • 3-Cyclohexene-1-carboxaldehyde, 2,4,6-trimethyl-, and 3,5,6-trimethyl-3-cyclohexene-1-carboxaldehyde
    • 3,5,6-TRIMETHYL-3-CYCLOHEXENYLCARBALDEHYDE
    • (+/-)-3,5,6-TRIMETHYL-3-CYCLOHEXENE-1-CARBOXALDEHYDE
    • 3,5,6-TRIMETHYL-3-CYCLOHEXENE-1-CARBOXALDEHYDE, (+/-)-
    • 3,5,6-neocyclocitral
    • SCHEMBL454987
    • CHEMBL3730644
    • DTXSID8044541
    • DTXCID20196510
    • AKOS015903970
    • NS00013266
    • 3,5,6-trimethyl-3-cyclohexen-1-carboxaldehyde
    • Q27256794
    • 215-638-7

  • Applications

    Isocyclocitral (CAS 67634-07-5) is primarily used as a citrus-like odorant in the fragrance industry, where it contributes a fresh, lemony note to perfumes and other scented formulations. It is also considered a flavor precursor or flavor ingredient in citrus-flavored foods and beverages, subject to regulatory status. In cosmetics and personal care, it may serve as a fragrance ingredient to impart citrus notes in creams, lotions, and cleansers. In household products, it is employed to impart a bright citrus scent to cleaners, detergents, air fresheners, and related products. In coatings, inks, and related industrial formulations, it can be added as a fragrance additive to provide a citrus aroma. Additionally, it is sometimes evaluated as an intermediate for the synthesis of other aroma compounds used in perfumery and flavor chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 630.01
    methanol 598.48
    isopropanol 558.58
    water 2.64
    ethyl acetate 537.83
    n-propanol 549.42
    acetone 533.22
    n-butanol 462.79
    acetonitrile 583.48
    DMF 513.8
    toluene 344.0
    isobutanol 361.43
    1,4-dioxane 1164.84
    methyl acetate 510.34
    THF 1067.5
    2-butanone 528.68
    n-pentanol 237.08
    sec-butanol 349.63
    n-hexane 52.21
    ethylene glycol 114.65
    NMP 324.34
    cyclohexane 81.06
    DMSO 421.6
    n-butyl acetate 360.73
    n-octanol 170.68
    chloroform 1338.37
    n-propyl acetate 238.39
    acetic acid 296.76
    dichloromethane 1045.49
    cyclohexanone 584.09
    propylene glycol 143.11
    isopropyl acetate 293.56
    DMAc 283.89
    2-ethoxyethanol 320.1
    isopentanol 357.2
    n-heptane 39.4
    ethyl formate 280.54
    1,2-dichloroethane 670.89
    n-hexanol 468.45
    2-methoxyethanol 562.15
    isobutyl acetate 162.98
    tetrachloromethane 238.04
    n-pentyl acetate 198.45
    transcutol 1083.63
    n-heptanol 189.12
    ethylbenzene 156.56
    MIBK 254.62
    2-propoxyethanol 605.23
    tert-butanol 504.71
    MTBE 420.54
    2-butoxyethanol 308.77
    propionic acid 330.41
    o-xylene 180.79
    formic acid 113.7
    diethyl ether 540.34
    m-xylene 230.61
    p-xylene 179.43
    chlorobenzene 368.2
    dimethyl carbonate 121.66
    n-octane 20.73
    formamide 152.47
    cyclopentanone 654.46
    2-pentanone 398.91
    anisole 286.69
    cyclopentyl methyl ether 435.14
    gamma-butyrolactone 658.17
    1-methoxy-2-propanol 451.56
    pyridine 639.25
    3-pentanone 300.52
    furfural 520.33
    n-dodecane 15.54
    diethylene glycol 373.13
    diisopropyl ether 143.27
    tert-amyl alcohol 310.31
    acetylacetone 364.98
    n-hexadecane 18.14
    acetophenone 207.61
    methyl propionate 328.55
    isopentyl acetate 307.9
    trichloroethylene 1051.06
    n-nonanol 141.13
    cyclohexanol 339.28
    benzyl alcohol 212.71
    2-ethylhexanol 213.15
    isooctanol 147.99
    dipropyl ether 225.07
    1,2-dichlorobenzene 281.41
    ethyl lactate 113.48
    propylene carbonate 318.32
    n-methylformamide 319.61
    2-pentanol 296.6
    n-pentane 59.79
    1-propoxy-2-propanol 405.09
    1-methoxy-2-propyl acetate 334.17
    2-(2-methoxypropoxy) propanol 213.25
    mesitylene 139.93
    ε-caprolactone 461.8
    p-cymene 100.43
    epichlorohydrin 809.27
    1,1,1-trichloroethane 650.41
    2-aminoethanol 245.81
    morpholine-4-carbaldehyde 514.37
    sulfolane 529.59
    2,2,4-trimethylpentane 28.25
    2-methyltetrahydrofuran 663.66
    n-hexyl acetate 279.6
    isooctane 31.03
    2-(2-butoxyethoxy)ethanol 341.71
    sec-butyl acetate 174.19
    tert-butyl acetate 274.87
    decalin 40.05
    glycerin 168.83
    diglyme 580.55
    acrylic acid 239.62
    isopropyl myristate 105.06
    n-butyric acid 447.4
    acetyl acetate 253.13
    di(2-ethylhexyl) phthalate 92.5
    ethyl propionate 213.41
    nitromethane 538.08
    1,2-diethoxyethane 389.8
    benzonitrile 304.03
    trioctyl phosphate 73.91
    1-bromopropane 472.9
    gamma-valerolactone 797.52
    n-decanol 105.01
    triethyl phosphate 89.12
    4-methyl-2-pentanol 174.55
    propionitrile 508.3
    vinylene carbonate 312.7
    1,1,2-trichlorotrifluoroethane 380.07
    DMS 206.09
    cumene 107.79
    2-octanol 125.31
    2-hexanone 260.92
    octyl acetate 133.12
    limonene 136.87
    1,2-dimethoxyethane 493.57
    ethyl orthosilicate 92.09
    tributyl phosphate 86.36
    diacetone alcohol 317.12
    N,N-dimethylaniline 157.3
    acrylonitrile 520.3
    aniline 343.25
    1,3-propanediol 350.25
    bromobenzene 384.11
    dibromomethane 731.48
    1,1,2,2-tetrachloroethane 733.78
    2-methyl-cyclohexyl acetate 157.99
    tetrabutyl urea 99.32
    diisobutyl methanol 125.16
    2-phenylethanol 279.11
    styrene 186.07
    dioctyl adipate 121.89
    dimethyl sulfate 158.47
    ethyl butyrate 218.34
    methyl lactate 144.61
    butyl lactate 143.4
    diethyl carbonate 130.36
    propanediol butyl ether 223.91
    triethyl orthoformate 135.86
    p-tert-butyltoluene 101.73
    methyl 4-tert-butylbenzoate 190.31
    morpholine 1049.42
    tert-butylamine 317.15
    n-dodecanol 79.23
    dimethoxymethane 385.53
    ethylene carbonate 264.15
    cyrene 163.1
    2-ethoxyethyl acetate 277.49
    2-ethylhexyl acetate 219.76
    1,2,4-trichlorobenzene 311.4
    4-methylpyridine 558.66
    dibutyl ether 173.36
    2,6-dimethyl-4-heptanol 125.16
    DEF 317.03
    dimethyl isosorbide 321.8
    tetrachloroethylene 484.9
    eugenol 192.35
    triacetin 195.08
    span 80 188.05
    1,4-butanediol 122.02
    1,1-dichloroethane 793.03
    2-methyl-1-pentanol 192.77
    methyl formate 245.47
    2-methyl-1-butanol 290.87
    n-decane 27.7
    butyronitrile 456.95
    3,7-dimethyl-1-octanol 158.44
    1-chlorooctane 119.37
    1-chlorotetradecane 45.33
    n-nonane 27.66
    undecane 20.15
    tert-butylcyclohexane 43.11
    cyclooctane 29.28
    cyclopentanol 341.75
    tetrahydropyran 895.7
    tert-amyl methyl ether 241.23
    2,5,8-trioxanonane 332.99
    1-hexene 178.22
    2-isopropoxyethanol 256.69
    2,2,2-trifluoroethanol 127.34
    methyl butyrate 256.53

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.54 % Category 7A
Rinse-off products applied to the hair with some hand contact
 6.1 %
Category 2
Products applied to the axillae
 0.16 % Category 7B
Leave-on products applied to the hair with some hand contact
 6.1 %
Category 3
Products applied to the face/body using fingertips
 3.2 % Category 8
Products with significant anogenital exposure
 0.32 %
Category 4
Products related to fine fragrance
 3 % Category 9
Products with body and hand exposure, primarily rinse off
 5.9 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.76 % Category 10A
Household care products with mostly hand contact
 21 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.76 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 21 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.76 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 12 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.76 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 12 %
Category 6
Products with oral and lip exposure
 1.8 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction