3-Cyclohexene-1-carboxaldehyde

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  • Identifiers

    CAS number
    100-50-5

    Molecular formula
    C7H10O

    SMILES
    C1CC(CC=C1)C=O

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 69.14%
    Fruity 64.24%
    Aldehydic 55.32%
    Floral 43.76%
    Fresh 41.91%
    Herbal 36.12%
    Melon 31.16%
    Leafy 31.08%
    Citrus 28.19%
    Ozone 26.51%

     

    Flavor
    Spice 28.23%
    Mint 25.41%
    Spicy 24.76%
    Green 24.71%
    Shrimp 22.49%
    Fatty 21.94%
    Bitter 21.81%
    Oily 21.44%
    Cinnamon 20.42%
    Minty 20.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.32 (neutral)

    Molecular weight
    110.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • 2 °C

    Boiling point

    • 105 °C

    Flash point

    • 58.54 ˚C est.
    • 135 °F (NFPA, 2010)
    • 57 °C
    • 135 °F (57 °C) (OPEN CUP)

    Solubility expt.

    • Soluble in acetone and methanol, slightly soluble in cabon tetrachloride.
    • Slightly soluble in water.

  • Synonyms

    • 3-CYCLOHEXENE-1-CARBOXALDEHYDE
    • 100-50-5
    • Cyclohex-3-ene-1-carbaldehyde
    • 1,2,3,6-Tetrahydrobenzaldehyde
    • 4-Formylcyclohexene
    • Cyclohexene-4-carboxaldehyde
    • 1-Formyl-3-cyclohexene
    • 1-Cyclohexene-4-carboxaldehyde
    • 1,2,5,6-Tetrahydrobenzaldehyde
    • 3-Cyclohexen-1-aldehyde
    • 4-Cyclohexene-1-carboxaldehyde
    • delta1-Tetrahydrobenzaldehyde
    • 3-Cyclohexene-1-carbaldehyde
    • NSC 16241
    • 4-Formyl-1-cyclohexene
    • HSDB 5334
    • cyclohex-3-enecarbaldehyde
    • EINECS 202-858-3
    • UN2498
    • BRN 0774001
    • DTXSID1026661
    • AI3-21661
    • NSC-16241
    • GAK9539347
    • DTXCID006661
    • EC 202-858-3
    • 4-07-00-00134 (Beilstein Handbook Reference)
    • .DELTA.1-TETRAHYDROBENZALDEHYDE
    • .DELTA.3-TETRAHYDROBENZALDEHYDE
    • 3-CYCLOHEXEN-1-ALDEHYDE [HSDB]
    • 3-CYCLOHEXENE-1-CARBOXALDEHYDE, (+/-)-
    • Benzaldehyde, tetrahydro-
    • UNII-GAK9539347
    • 4Formylcyclohexene
    • 1Formyl3cyclohexene
    • EINECS 215-315-0
    • 3Cyclohexen1aldehyde
    • MFCD00001572
    • 3-cyclohexenecarbaldehyde
    • Cyclohex3ene1carbaldehyde
    • Cyclohexene4carboxaldehyde
    • WLN: L6UTJ DVH
    • 3-cyclohexenecarboxaldehyde
    • 1,2,3,6-Tetrahydrobenzaldehyde(1,2,5,6)
    • 1Cyclohexene4carboxaldehyde
    • 4Cyclohexene1carboxaldehyde
    • delta1Tetrahydrobenzaldehyde
    • 3-cyclohexene carboxaldehyde
    • SCHEMBL42869
    • 1,3,6-Tetrahydrobenzaldehyde
    • 1,5,6-Tetrahydrobenzaldehyde
    • 3-cyclohexene-1-carboaldehyde
    • 1,2,3,6tetrahydrobenzaldehyde
    • 1,2,5,6tetrahydrobenzaldehyde
    • 1,2,3,6-tetrahydrobenzaldehyd
    • 3-Cyclohexene-1-carbaldehyde #
    • CHEMBL3188123
    • DELTA3-TETRAHYDROBENZALDEHYDE
    • NSC16241
    • STR03930
    • Tox21_201059
    • STK397283
    • DELTA 1-TETRAHYDROBENZALDEHYDE
    • 3-Cyclohexene-1-carboxaldehyde, 97%
    • AKOS000119878
    • AKOS016843227
    • UN 2498
    • NCGC00248910-01
    • NCGC00258612-01
    • CAS-100-50-5
    • FC170544
    • NS00002610
    • (+-)-3-CYCLOHEXENE-1-CARBOXALDEHYDE
    • EN300-18427
    • A18008
    • (.+-.)-3-CYCLOHEXENE-1-CARBOXALDEHYDE
    • Q27278997
    • Z57936862
    • F8889-7486
    • cyclohex-3-enecarbaldehyde;3-Cyclohexene-1-carboxaldehyde
    • 1,2,3,6-Tetrahydrobenzaldehyde [UN2498] [Flammable liquid]
    • 202-858-3

  • Applications

    3-Cyclohexene-1-carboxaldehyde (CAS 100-50-5) is primarily used as an organic-synthesis intermediate and fragrance-building block. In perfumery and cosmetics, it can serve as an odorant precursor or as a component to develop cyclohexyl fragrance notes. It may also be employed in cleaning and household products as a fragrance ingredient or processing intermediate. In industrial manufacturing, it functions as a building block for the synthesis of cyclohexene-derived intermediates and functionalized derivatives used in coatings, inks, and specialty polymers. In polymer and materials chemistry, it can be used to prepare functional monomers or crosslinkable intermediates for resins and adhesives. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 303.28
    methanol 347.48
    isopropanol 216.0
    water 1.96
    ethyl acetate 356.97
    n-propanol 267.92
    acetone 280.86
    n-butanol 225.51
    acetonitrile 315.17
    DMF 532.92
    toluene 140.89
    isobutanol 184.64
    1,4-dioxane 584.32
    methyl acetate 360.39
    THF 396.81
    2-butanone 294.33
    n-pentanol 158.11
    sec-butanol 183.37
    n-hexane 26.4
    ethylene glycol 96.28
    NMP 357.61
    cyclohexane 40.79
    DMSO 469.13
    n-butyl acetate 294.51
    n-octanol 107.46
    chloroform 926.3
    n-propyl acetate 209.68
    acetic acid 409.16
    dichloromethane 664.82
    cyclohexanone 347.28
    propylene glycol 114.6
    isopropyl acetate 175.34
    DMAc 310.76
    2-ethoxyethanol 229.75
    isopentanol 191.65
    n-heptane 26.15
    ethyl formate 227.8
    1,2-dichloroethane 415.13
    n-hexanol 242.65
    2-methoxyethanol 393.9
    isobutyl acetate 134.24
    tetrachloromethane 122.55
    n-pentyl acetate 146.45
    transcutol 1616.32
    n-heptanol 110.42
    ethylbenzene 82.84
    MIBK 144.48
    2-propoxyethanol 362.94
    tert-butanol 225.51
    MTBE 155.85
    2-butoxyethanol 213.86
    propionic acid 361.93
    o-xylene 98.61
    formic acid 176.46
    diethyl ether 215.26
    m-xylene 108.14
    p-xylene 106.95
    chlorobenzene 276.09
    dimethyl carbonate 126.18
    n-octane 11.04
    formamide 224.49
    cyclopentanone 372.33
    2-pentanone 225.2
    anisole 189.25
    cyclopentyl methyl ether 198.01
    gamma-butyrolactone 544.46
    1-methoxy-2-propanol 298.71
    pyridine 522.72
    3-pentanone 167.68
    furfural 534.82
    n-dodecane 10.35
    diethylene glycol 285.3
    diisopropyl ether 63.37
    tert-amyl alcohol 165.12
    acetylacetone 267.09
    n-hexadecane 11.67
    acetophenone 174.55
    methyl propionate 260.26
    isopentyl acetate 210.3
    trichloroethylene 835.93
    n-nonanol 95.67
    cyclohexanol 185.31
    benzyl alcohol 157.39
    2-ethylhexanol 139.0
    isooctanol 94.79
    dipropyl ether 152.63
    1,2-dichlorobenzene 244.44
    ethyl lactate 114.98
    propylene carbonate 302.04
    n-methylformamide 338.38
    2-pentanol 156.36
    n-pentane 22.76
    1-propoxy-2-propanol 279.99
    1-methoxy-2-propyl acetate 255.35
    2-(2-methoxypropoxy) propanol 238.74
    mesitylene 73.73
    ε-caprolactone 338.6
    p-cymene 65.95
    epichlorohydrin 517.58
    1,1,1-trichloroethane 391.02
    2-aminoethanol 184.49
    morpholine-4-carbaldehyde 496.16
    sulfolane 477.66
    2,2,4-trimethylpentane 14.88
    2-methyltetrahydrofuran 297.44
    n-hexyl acetate 204.78
    isooctane 15.89
    2-(2-butoxyethoxy)ethanol 362.81
    sec-butyl acetate 137.8
    tert-butyl acetate 168.21
    decalin 25.31
    glycerin 172.3
    diglyme 619.03
    acrylic acid 335.21
    isopropyl myristate 78.11
    n-butyric acid 411.88
    acetyl acetate 208.13
    di(2-ethylhexyl) phthalate 84.65
    ethyl propionate 176.82
    nitromethane 636.76
    1,2-diethoxyethane 372.91
    benzonitrile 285.47
    trioctyl phosphate 59.8
    1-bromopropane 225.13
    gamma-valerolactone 532.04
    n-decanol 71.54
    triethyl phosphate 79.49
    4-methyl-2-pentanol 96.85
    propionitrile 287.8
    vinylene carbonate 342.91
    1,1,2-trichlorotrifluoroethane 402.07
    DMS 195.67
    cumene 61.91
    2-octanol 68.68
    2-hexanone 177.4
    octyl acetate 100.11
    limonene 86.97
    1,2-dimethoxyethane 336.17
    ethyl orthosilicate 79.23
    tributyl phosphate 77.71
    diacetone alcohol 205.23
    N,N-dimethylaniline 113.85
    acrylonitrile 402.74
    aniline 218.48
    1,3-propanediol 243.85
    bromobenzene 278.65
    dibromomethane 430.23
    1,1,2,2-tetrachloroethane 633.08
    2-methyl-cyclohexyl acetate 136.03
    tetrabutyl urea 95.89
    diisobutyl methanol 86.98
    2-phenylethanol 191.8
    styrene 116.58
    dioctyl adipate 124.66
    dimethyl sulfate 174.78
    ethyl butyrate 207.27
    methyl lactate 146.8
    butyl lactate 140.41
    diethyl carbonate 145.04
    propanediol butyl ether 210.04
    triethyl orthoformate 136.06
    p-tert-butyltoluene 60.52
    methyl 4-tert-butylbenzoate 154.66
    morpholine 558.62
    tert-butylamine 140.51
    n-dodecanol 54.86
    dimethoxymethane 265.33
    ethylene carbonate 257.51
    cyrene 150.56
    2-ethoxyethyl acetate 242.8
    2-ethylhexyl acetate 163.76
    1,2,4-trichlorobenzene 273.27
    4-methylpyridine 370.45
    dibutyl ether 132.21
    2,6-dimethyl-4-heptanol 86.98
    DEF 267.29
    dimethyl isosorbide 324.83
    tetrachloroethylene 439.6
    eugenol 177.28
    triacetin 219.84
    span 80 207.37
    1,4-butanediol 92.16
    1,1-dichloroethane 405.36
    2-methyl-1-pentanol 136.87
    methyl formate 242.95
    2-methyl-1-butanol 171.37
    n-decane 16.12
    butyronitrile 252.69
    3,7-dimethyl-1-octanol 119.18
    1-chlorooctane 71.16
    1-chlorotetradecane 29.53
    n-nonane 15.34
    undecane 12.63
    tert-butylcyclohexane 24.69
    cyclooctane 16.17
    cyclopentanol 187.92
    tetrahydropyran 393.14
    tert-amyl methyl ether 111.06
    2,5,8-trioxanonane 421.61
    1-hexene 99.9
    2-isopropoxyethanol 171.95
    2,2,2-trifluoroethanol 158.41
    methyl butyrate 233.94

    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