Isocitral

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    1754-00-3

    Molecular formula
    C10H16O

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

  • Odor profile

    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%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    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 est.
    85.11 ˚C

  • 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 sharp, green, aldehydic lemon–citrus aldehyde used widely as a fragrance material to boost citrus top notes, add freshness and “lift” in fine fragrances, personal care, household cleaners, and air-care; in flavor applications, at very low dosage it serves as a modulator and booster for lemon, orange, and lemongrass profiles in beverages, confectionery, and baked goods (subject to regulatory compliance), and it is also employed as a GC/MS reference standard to evaluate citral-rich essential oils and oxidative aging, as well as a synthetic building block for related aroma chemicals or for forming Schiff bases to fix and extend fragrance performance in formulations.

  • 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%