Isocitral

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  • Identifiers

    CAS number
    1754-00-3

    Molecular formula
    C10H16O

    SMILES
    CC(=CC/C=C(\C)/CC=O)C

  • Odor profile

    Fragrance
    Green 71.75%
    Citrus 62.21%
    Floral 49.38%
    Fresh 49.21%
    Herbal 48.21%
    Lemon 46.51%
    Sweet 44.93%
    Aldehydic 44.33%
    Fruity 39.67%
    Melon 36.61%

     

    Flavor
    Green 70.2%
    Sweet 66.43%
    Citrus 65.06%
    Floral 52.21%
    Bitter 45.03%
    Fruity 44.99%
    Herbal 43.9%
    Lemon 43.39%
    Spicy 40.06%
    Lavender 37.63%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.73 (weak base)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    212°C

    Flash point

    • 85.11 ˚C est.

  • Synonyms

    • Isocitral
    • Isogeranial
    • (3E)-3,7-dimethylocta-3,6-dienal
    • 1754-00-3
    • 3,6-Octadienal, 3,7-dimethyl-
    • (3e)-3,7-dimethyl-3,6-octadienal
    • isocitral (z-)
    • (E)-3,7-Dimethylocta-3,6-dienal
    • 3,6-Octadienal, 3,7-dimethyl-, (E)-
    • b-Isogeranial
    • SCHEMBL228318
    • CHEBI:171914
    • DTXSID201017498
    • (E)-3,7-dimethyl-3,6-octadienal
    • (Z)-3,7-dimethyl-3,6-octadienal
    • 72203-98-6
    • NS00012316
    • Q67879955

  • Applications

    Isocitral (CAS 1754-00-3) is a monoterpene aldehyde with a lemon-like aroma that is commonly used as an odorant and aroma chemical in fragrance and flavor formulations. In cosmetics and personal care, household cleaning products, and other consumer goods, it functions as a fragrance ingredient to provide a fresh citrus scent; it may also be used as an intermediate in the industrial synthesis of related aroma compounds for fragrance chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 493.3
    methanol 428.6
    isopropanol 384.03
    water 1.07
    ethyl acetate 273.92
    n-propanol 353.5
    acetone 284.03
    n-butanol 379.37
    acetonitrile 270.94
    DMF 258.09
    toluene 165.88
    isobutanol 236.16
    1,4-dioxane 654.57
    methyl acetate 234.98
    THF 678.47
    2-butanone 262.23
    n-pentanol 228.27
    sec-butanol 308.14
    n-hexane 130.25
    ethylene glycol 69.47
    NMP 241.1
    cyclohexane 162.15
    DMSO 209.9
    n-butyl acetate 247.5
    n-octanol 137.17
    chloroform 802.89
    n-propyl acetate 168.53
    acetic acid 292.71
    dichloromethane 472.93
    cyclohexanone 362.94
    propylene glycol 170.86
    isopropyl acetate 150.92
    DMAc 252.29
    2-ethoxyethanol 247.9
    isopentanol 266.49
    n-heptane 102.54
    ethyl formate 154.27
    1,2-dichloroethane 249.06
    n-hexanol 375.29
    2-methoxyethanol 409.19
    isobutyl acetate 118.56
    tetrachloromethane 144.64
    n-pentyl acetate 130.09
    transcutol 906.51
    n-heptanol 144.69
    ethylbenzene 108.67
    MIBK 132.22
    2-propoxyethanol 397.6
    tert-butanol 450.93
    MTBE 280.65
    2-butoxyethanol 208.93
    propionic acid 224.93
    o-xylene 108.25
    formic acid 77.59
    diethyl ether 336.5
    m-xylene 121.28
    p-xylene 135.97
    chlorobenzene 170.61
    dimethyl carbonate 55.99
    n-octane 28.67
    formamide 93.52
    cyclopentanone 325.74
    2-pentanone 214.95
    anisole 193.51
    cyclopentyl methyl ether 295.34
    gamma-butyrolactone 301.29
    1-methoxy-2-propanol 329.37
    pyridine 383.02
    3-pentanone 156.63
    furfural 296.78
    n-dodecane 18.14
    diethylene glycol 223.48
    diisopropyl ether 94.34
    tert-amyl alcohol 322.06
    acetylacetone 181.21
    n-hexadecane 20.32
    acetophenone 150.85
    methyl propionate 169.21
    isopentyl acetate 215.94
    trichloroethylene 503.17
    n-nonanol 124.52
    cyclohexanol 307.61
    benzyl alcohol 157.05
    2-ethylhexanol 208.92
    isooctanol 110.09
    dipropyl ether 256.1
    1,2-dichlorobenzene 148.8
    ethyl lactate 95.53
    propylene carbonate 203.26
    n-methylformamide 134.46
    2-pentanol 253.35
    n-pentane 102.9
    1-propoxy-2-propanol 334.27
    1-methoxy-2-propyl acetate 217.67
    2-(2-methoxypropoxy) propanol 218.23
    mesitylene 79.25
    ε-caprolactone 309.43
    p-cymene 87.36
    epichlorohydrin 355.19
    1,1,1-trichloroethane 347.83
    2-aminoethanol 186.09
    morpholine-4-carbaldehyde 333.01
    sulfolane 266.8
    2,2,4-trimethylpentane 37.29
    2-methyltetrahydrofuran 513.88
    n-hexyl acetate 205.25
    isooctane 31.14
    2-(2-butoxyethoxy)ethanol 297.31
    sec-butyl acetate 127.48
    tert-butyl acetate 166.33
    decalin 58.05
    glycerin 159.81
    diglyme 470.69
    acrylic acid 164.47
    isopropyl myristate 91.57
    n-butyric acid 337.1
    acetyl acetate 149.51
    di(2-ethylhexyl) phthalate 89.32
    ethyl propionate 144.3
    nitromethane 272.07
    1,2-diethoxyethane 290.52
    benzonitrile 198.05
    trioctyl phosphate 60.92
    1-bromopropane 229.56
    gamma-valerolactone 432.8
    n-decanol 93.1
    triethyl phosphate 96.65
    4-methyl-2-pentanol 133.01
    propionitrile 232.48
    vinylene carbonate 190.3
    1,1,2-trichlorotrifluoroethane 294.12
    DMS 127.41
    cumene 81.99
    2-octanol 93.56
    2-hexanone 181.33
    octyl acetate 112.98
    limonene 144.08
    1,2-dimethoxyethane 396.0
    ethyl orthosilicate 99.84
    tributyl phosphate 79.78
    diacetone alcohol 202.8
    N,N-dimethylaniline 134.79
    acrylonitrile 214.07
    aniline 211.67
    1,3-propanediol 243.33
    bromobenzene 170.18
    dibromomethane 374.54
    1,1,2,2-tetrachloroethane 459.34
    2-methyl-cyclohexyl acetate 165.46
    tetrabutyl urea 95.4
    diisobutyl methanol 125.22
    2-phenylethanol 179.52
    styrene 127.91
    dioctyl adipate 133.96
    dimethyl sulfate 68.5
    ethyl butyrate 195.77
    methyl lactate 96.64
    butyl lactate 120.24
    diethyl carbonate 132.62
    propanediol butyl ether 201.23
    triethyl orthoformate 153.56
    p-tert-butyltoluene 89.42
    methyl 4-tert-butylbenzoate 149.51
    morpholine 762.55
    tert-butylamine 330.16
    n-dodecanol 74.06
    dimethoxymethane 196.64
    ethylene carbonate 164.56
    cyrene 157.85
    2-ethoxyethyl acetate 169.51
    2-ethylhexyl acetate 172.26
    1,2,4-trichlorobenzene 178.89
    4-methylpyridine 320.9
    dibutyl ether 189.14
    2,6-dimethyl-4-heptanol 125.22
    DEF 207.57
    dimethyl isosorbide 306.13
    tetrachloroethylene 285.28
    eugenol 150.65
    triacetin 185.45
    span 80 219.69
    1,4-butanediol 92.42
    1,1-dichloroethane 345.13
    2-methyl-1-pentanol 178.33
    methyl formate 90.01
    2-methyl-1-butanol 236.1
    n-decane 33.0
    butyronitrile 292.47
    3,7-dimethyl-1-octanol 144.41
    1-chlorooctane 98.68
    1-chlorotetradecane 42.23
    n-nonane 34.11
    undecane 23.25
    tert-butylcyclohexane 55.21
    cyclooctane 49.39
    cyclopentanol 250.35
    tetrahydropyran 692.24
    tert-amyl methyl ether 209.08
    2,5,8-trioxanonane 312.75
    1-hexene 266.24
    2-isopropoxyethanol 178.74
    2,2,2-trifluoroethanol 76.76
    methyl butyrate 187.33

    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
 0.12 %
Category 2
Products applied to the axillae
 0.16 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.12 %
Category 3
Products applied to the face/body using fingertips
 0.03 % Category 8
Products with significant anogenital exposure
 0.01 %
Category 4
Products related to fine fragrance
 3 % Category 9
Products with body and hand exposure, primarily rinse off
 0.79 %
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
 0.79 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.12 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 4.2 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.03 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.01 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.01 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.01 %
Category 6
Products with oral and lip exposure
 1.3 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 53 %

Botanical

Name CAS Botanical Proportion
Lemon balm 2 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.2%