3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde

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  • Identifiers

    CAS number
    51414-25-6

    Molecular formula
    C13H22O2

    SMILES
    CC(C)(CCCC1=CCCC(C1)C=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 88.04%
    Muguet 59.74%
    Lily 58.82%
    Fresh 55.51%
    Aldehydic 47.64%
    Green 41.24%
    Woody 39.05%
    Citrus 38.81%
    Ozone 38.36%
    Sweet 38.12%

     

    Flavor
    Green 58.85%
    Floral 57.13%
    Herbal 43.49%
    Fresh 39.59%
    Oily 31.3%
    Rose 31.07%
    Tropical 29.52%
    Spicy 29.19%
    Waxy 29.15%
    Fruity 29.04%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    9.48 (weak base)

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    316°C

    Flash point

    • 140.11 ˚C est.

  • Synonyms

    • 51414-25-6
    • 3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
    • EINECS 257-187-9
    • 3-(4-Hydroxy-4-methylpentyl)-3-Cyclohexene-1-carboxaldehyde
    • 3-(4-hydroxy-4-methylpentyl)cyclohex-3-enecarbaldehyde
    • DTXSID2052152
    • 3-Cyclohexene-1-carboxaldehyde, 3-(4-hydroxy-4-methylpentyl)-
    • 3-(4-hydroxy-4-methylpentyl)-1-cyclohex-3-enecarboxaldehyde
    • SCHEMBL715360
    • DTXCID7030721
    • OLXLPKQCGWYRFQ-UHFFFAOYSA-N
    • NS00012641
    • A828572
    • 3-(4-hydroxy-4-methyl-pentyl)cyclohex-3-ene-1-carbaldehyde
    • 257-187-9
    • 3-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde; 3-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde; 3-Cyclohexene-1-carboxaldehyde, 3-(4-hydroxy-4-methylpentyl)-

  • Applications

    3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde (CAS 51414-25-6) finds applications primarily as a fragrance ingredient and odorant, may be used as an intermediate in the synthesis of aroma compounds, and is occasionally evaluated for use in cosmetics/personal care products as a fragrance component; it may also be considered for inclusion in household products such as air fresheners and cleaners as an aroma additive, and can serve as a building block in industrial manufacturing and coatings/inks formulations for fugitive fragrance release; this guidance is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1194.4
    methanol 1273.53
    isopropanol 829.77
    water 0.79
    ethyl acetate 503.63
    n-propanol 705.02
    acetone 554.83
    n-butanol 657.25
    acetonitrile 296.94
    DMF 432.22
    toluene 148.8
    isobutanol 373.03
    1,4-dioxane 829.2
    methyl acetate 366.81
    THF 923.12
    2-butanone 412.5
    n-pentanol 370.66
    sec-butanol 413.92
    n-hexane 35.61
    ethylene glycol 116.44
    NMP 230.18
    cyclohexane 42.05
    DMSO 428.32
    n-butyl acetate 341.56
    n-octanol 149.79
    chloroform 698.29
    n-propyl acetate 263.25
    acetic acid 421.35
    dichloromethane 417.1
    cyclohexanone 386.29
    propylene glycol 275.26
    isopropyl acetate 350.24
    DMAc 403.22
    2-ethoxyethanol 547.29
    isopentanol 491.02
    n-heptane 21.83
    ethyl formate 221.22
    1,2-dichloroethane 279.03
    n-hexanol 425.84
    2-methoxyethanol 899.25
    isobutyl acetate 209.55
    tetrachloromethane 67.69
    n-pentyl acetate 156.55
    transcutol 2233.1
    n-heptanol 152.5
    ethylbenzene 75.35
    MIBK 276.14
    2-propoxyethanol 734.43
    tert-butanol 723.45
    MTBE 501.3
    2-butoxyethanol 334.11
    propionic acid 296.37
    o-xylene 86.45
    formic acid 172.31
    diethyl ether 562.48
    m-xylene 117.41
    p-xylene 87.61
    chlorobenzene 145.08
    dimethyl carbonate 101.17
    n-octane 8.57
    formamide 201.34
    cyclopentanone 364.59
    2-pentanone 395.56
    anisole 200.44
    cyclopentyl methyl ether 365.0
    gamma-butyrolactone 381.38
    1-methoxy-2-propanol 720.46
    pyridine 330.92
    3-pentanone 229.39
    furfural 343.74
    n-dodecane 7.51
    diethylene glycol 487.31
    diisopropyl ether 148.84
    tert-amyl alcohol 376.19
    acetylacetone 335.18
    n-hexadecane 8.45
    acetophenone 157.37
    methyl propionate 292.75
    isopentyl acetate 308.19
    trichloroethylene 513.31
    n-nonanol 132.1
    cyclohexanol 309.8
    benzyl alcohol 180.23
    2-ethylhexanol 184.29
    isooctanol 117.4
    dipropyl ether 229.26
    1,2-dichlorobenzene 128.72
    ethyl lactate 139.71
    propylene carbonate 245.93
    n-methylformamide 263.51
    2-pentanol 373.57
    n-pentane 35.45
    1-propoxy-2-propanol 501.78
    1-methoxy-2-propyl acetate 410.68
    2-(2-methoxypropoxy) propanol 325.86
    mesitylene 77.21
    ε-caprolactone 363.16
    p-cymene 57.31
    epichlorohydrin 499.03
    1,1,1-trichloroethane 257.68
    2-aminoethanol 357.27
    morpholine-4-carbaldehyde 482.84
    sulfolane 309.3
    2,2,4-trimethylpentane 19.5
    2-methyltetrahydrofuran 535.71
    n-hexyl acetate 249.79
    isooctane 20.67
    2-(2-butoxyethoxy)ethanol 533.98
    sec-butyl acetate 208.77
    tert-butyl acetate 342.02
    decalin 22.81
    glycerin 309.45
    diglyme 826.21
    acrylic acid 196.34
    isopropyl myristate 88.36
    n-butyric acid 533.69
    acetyl acetate 230.12
    di(2-ethylhexyl) phthalate 95.51
    ethyl propionate 206.02
    nitromethane 407.34
    1,2-diethoxyethane 547.83
    benzonitrile 189.63
    trioctyl phosphate 65.63
    1-bromopropane 219.68
    gamma-valerolactone 571.76
    n-decanol 92.79
    triethyl phosphate 93.48
    4-methyl-2-pentanol 222.5
    propionitrile 278.18
    vinylene carbonate 220.6
    1,1,2-trichlorotrifluoroethane 397.48
    DMS 178.58
    cumene 59.51
    2-octanol 88.51
    2-hexanone 265.05
    octyl acetate 109.21
    limonene 85.15
    1,2-dimethoxyethane 666.57
    ethyl orthosilicate 103.6
    tributyl phosphate 90.72
    diacetone alcohol 386.19
    N,N-dimethylaniline 123.37
    acrylonitrile 248.06
    aniline 225.86
    1,3-propanediol 525.75
    bromobenzene 131.55
    dibromomethane 291.39
    1,1,2,2-tetrachloroethane 463.85
    2-methyl-cyclohexyl acetate 164.52
    tetrabutyl urea 100.99
    diisobutyl methanol 111.73
    2-phenylethanol 204.69
    styrene 92.38
    dioctyl adipate 129.84
    dimethyl sulfate 116.63
    ethyl butyrate 209.59
    methyl lactate 171.31
    butyl lactate 166.18
    diethyl carbonate 135.43
    propanediol butyl ether 355.65
    triethyl orthoformate 168.64
    p-tert-butyltoluene 61.02
    methyl 4-tert-butylbenzoate 170.9
    morpholine 1005.93
    tert-butylamine 409.38
    n-dodecanol 65.74
    dimethoxymethane 455.1
    ethylene carbonate 205.87
    cyrene 195.63
    2-ethoxyethyl acetate 275.49
    2-ethylhexyl acetate 224.07
    1,2,4-trichlorobenzene 165.21
    4-methylpyridine 317.44
    dibutyl ether 190.76
    2,6-dimethyl-4-heptanol 111.73
    DEF 315.69
    dimethyl isosorbide 389.78
    tetrachloroethylene 275.8
    eugenol 175.74
    triacetin 250.72
    span 80 256.66
    1,4-butanediol 181.29
    1,1-dichloroethane 326.2
    2-methyl-1-pentanol 265.05
    methyl formate 158.26
    2-methyl-1-butanol 346.83
    n-decane 14.63
    butyronitrile 345.59
    3,7-dimethyl-1-octanol 160.99
    1-chlorooctane 68.59
    1-chlorotetradecane 24.32
    n-nonane 13.71
    undecane 10.01
    tert-butylcyclohexane 25.62
    cyclooctane 16.27
    cyclopentanol 252.29
    tetrahydropyran 698.64
    tert-amyl methyl ether 287.21
    2,5,8-trioxanonane 522.72
    1-hexene 153.25
    2-isopropoxyethanol 373.03
    2,2,2-trifluoroethanol 98.78
    methyl butyrate 252.3

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.02 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.02 %
Category 2
Products applied to the axillae
 0.02 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.02 %
Category 3
Products applied to the face/body using fingertips
 0.1 % Category 8
Products with significant anogenital exposure
 0.067 %
Category 4
Products related to fine fragrance
 0.2 % Category 9
Products with body and hand exposure, primarily rinse off
 0.2 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.2 % Category 10A
Household care products with mostly hand contact
 0.2 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.2 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.2 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.2 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.067 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.067 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.067 %
Category 6
Products with oral and lip exposure
 0.2 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 91 %