2-Ethylhexanal

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  • Identifiers

    CAS number
    123-05-7

    Molecular formula
    C8H16O

    SMILES
    CCCCC(CC)C=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • Carbowax: 1216.0

  • Odor profile

    Fruity 78.92%
    Green 69.3%
    Fatty 53.76%
    Fresh 47.42%
    Cheesy 44.31%
    Sweet 43.08%
    Aldehydic 37.06%
    Citrus 35.81%
    Herbal 34.77%
    Pungent 30.0%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    128.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • less than -100 °C
    • -85 °C

    Boiling point

    • 326.1 °F at 760 mmHg (NTP, 1992)
    • 163 °C

    Flash point est.
    52.34 ˚C

    Flash point expt.

    • 125 °F (NTP, 1992)
    • 46 °C
    • 112 °F (44 °C) (Closed cup)
    • 46 °C c.c., 52 °C o.c.

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • Miscible with most organic solvents
    • Slightly soluble in carbon tetrachloride; soluble in ethanol and ether
    • In water, less than 0.5 g/100g at 25 °C
    • In water, 400 ppm at 25 °C
    • Solubility in water, g/100ml at 20 °C: 0.07

  • Synonyms

    • 2-Ethylhexanal
    • 123-05-7
    • Hexanal, 2-ethyl-
    • 2-Ethylhexaldehyde
    • 3-Formylheptane
    • 2-Ethylcaproaldehyde
    • 2-Ethylhexylaldehyde
    • Butylethylacetaldehyde
    • Ethylbutylacetaldehyde
    • ETHYLHEXALDEHYDE
    • Butyl ethyl acetaldehyde
    • alpha-Ethylcaproaldehyde
    • .alpha.-Ethylcaproaldehyde
    • 2-Ethylhexan-1-al
    • ethylhexanal
    • beta-Propyl-alpha-ethylacrolein
    • CCRIS 4643
    • HSDB 5142
    • 2-ethyl-hexanal
    • UNII-SEN8S34O6U
    • EINECS 204-596-5
    • NSC 42871
    • BRN 1700556
    • .alpha.-Ethylhexanal
    • 2-Ethylcapronaldehyde
    • DTXSID9025291
    • CHEBI:87809
    • AI3-26805
    • NSC-42871
    • SEN8S34O6U
    • DTXCID005291
    • EC 204-596-5
    • 4-01-00-03345 (Beilstein Handbook Reference)
    • 2-ETHYLHEXANAL, (+/-)-
    • CAPROALDEHYDE, .ALPHA.-ETHYL-
    • 2-Ethylhexanal (>90%)
    • CAS-123-05-7
    • 2ethylhexanal
    • 3Formylheptane
    • a-Ethyl-caproaldehyde; 2-Ethylhexaldehyde; Butylethylacetaldehyde
    • 2-ethyl hexanal
    • Hexanal, 2ethyl
    • alpha-Ethylhexanal
    • 2Ethylcaproaldehyde
    • 2Ethylhexylaldehyde
    • 2-ethyl hexaldehyde
    • MFCD00006987
    • UN1191
    • EHALD
    • alphaEthylcaproaldehyde
    • 2-Ethylhexyl Aldehyde
    • 2-Ethylhexanal, 96%
    • betaPropylalphaethylacrolein
    • 2-ETHYL-1-HEXANAL
    • SCHEMBL15760
    • 2-EH
    • (+-)-2-ETHYLHEXANAL
    • CHEMBL1558074
    • WLN: VHY4 & 2
    • (.+-.)-2-ETHYLHEXANAL
    • CAPROALDEHYDE, ALPHA-ETHYL-
    • 2-Ethylhexanal, analytical standard
    • 2-ETHYLHEXYLALDEHYDE [HSDB]
    • NSC42871
    • Tox21_202095
    • Tox21_303326
    • BBL010642
    • STK801684
    • AKOS005607756
    • AT44181
    • NCGC00091728-01
    • NCGC00091728-02
    • NCGC00256965-01
    • NCGC00259644-01
    • FE167210
    • VS-02601
    • .BETA.-PROPYL-.ALPHA.-ETHYLACROLEIN
    • DB-041706
    • E0125
    • NS00008138
    • EN300-321440
    • Q209379

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3114.21
    methanol 1869.24
    isopropanol 3294.89
    water 0.32
    ethyl acetate 2050.73
    n-propanol 2564.77
    acetone 2902.22
    n-butanol 2504.93
    acetonitrile 2640.35
    DMF 1878.47
    toluene 751.04
    isobutanol 2095.27
    1,4-dioxane 2617.87
    methyl acetate 1635.89
    THF 3707.06
    2-butanone 2293.53
    n-pentanol 1412.92
    sec-butanol 2337.93
    n-hexane 648.92
    ethylene glycol 223.01
    NMP 1621.23
    cyclohexane 1067.01
    DMSO 2141.05
    n-butyl acetate 3158.81
    n-octanol 830.5
    chloroform 6126.56
    n-propyl acetate 1480.48
    acetic acid 1712.26
    dichloromethane 5928.39
    cyclohexanone 3652.1
    propylene glycol 495.03
    isopropyl acetate 1118.53
    DMAc 811.91
    2-ethoxyethanol 1054.45
    isopentanol 1996.67
    n-heptane 622.54
    ethyl formate 1638.62
    1,2-dichloroethane 3228.11
    n-hexanol 2468.95
    2-methoxyethanol 1769.01
    isobutyl acetate 826.92
    tetrachloromethane 1116.57
    n-pentyl acetate 1228.64
    transcutol 2928.48
    n-heptanol 875.81
    ethylbenzene 480.98
    MIBK 965.97
    2-propoxyethanol 1926.88
    tert-butanol 2959.02
    MTBE 1812.79
    2-butoxyethanol 1033.02
    propionic acid 1631.09
    o-xylene 438.15
    formic acid 268.95
    diethyl ether 1947.84
    m-xylene 471.79
    p-xylene 635.39
    chlorobenzene 1607.34
    dimethyl carbonate 262.58
    n-octane 191.92
    formamide 431.54
    cyclopentanone 3123.39
    2-pentanone 1932.78
    anisole 826.37
    cyclopentyl methyl ether 1601.19
    gamma-butyrolactone 3226.02
    1-methoxy-2-propanol 1411.13
    pyridine 2860.38
    3-pentanone 1017.25
    furfural 2359.81
    n-dodecane 110.76
    diethylene glycol 858.54
    diisopropyl ether 556.2
    tert-amyl alcohol 1865.72
    acetylacetone 1389.41
    n-hexadecane 127.2
    acetophenone 754.34
    methyl propionate 1078.58
    isopentyl acetate 2259.86
    trichloroethylene 5144.88
    n-nonanol 662.76
    cyclohexanol 2098.33
    benzyl alcohol 715.88
    2-ethylhexanol 1578.17
    isooctanol 702.66
    dipropyl ether 1692.49
    1,2-dichlorobenzene 1380.47
    ethyl lactate 420.57
    propylene carbonate 1994.04
    n-methylformamide 1269.37
    2-pentanol 1619.2
    n-pentane 545.01
    1-propoxy-2-propanol 1912.76
    1-methoxy-2-propyl acetate 1273.74
    2-(2-methoxypropoxy) propanol 692.04
    mesitylene 326.94
    ε-caprolactone 2638.39
    p-cymene 485.03
    epichlorohydrin 3371.5
    1,1,1-trichloroethane 3285.67
    2-aminoethanol 671.98
    morpholine-4-carbaldehyde 1511.82
    sulfolane 2817.97
    2,2,4-trimethylpentane 180.93
    2-methyltetrahydrofuran 3363.59
    n-hexyl acetate 1457.86
    isooctane 171.57
    2-(2-butoxyethoxy)ethanol 999.35
    sec-butyl acetate 809.28
    tert-butyl acetate 1013.44
    decalin 274.67
    glycerin 455.7
    diglyme 1846.97
    acrylic acid 1074.31
    isopropyl myristate 495.87
    n-butyric acid 3105.63
    acetyl acetate 814.03
    di(2-ethylhexyl) phthalate 364.95
    ethyl propionate 914.12
    nitromethane 2304.34
    1,2-diethoxyethane 1630.21
    benzonitrile 1632.41
    trioctyl phosphate 334.95
    1-bromopropane 2721.3
    gamma-valerolactone 3156.23
    n-decanol 457.24
    triethyl phosphate 426.34
    4-methyl-2-pentanol 753.57
    propionitrile 2336.77
    vinylene carbonate 1641.96
    1,1,2-trichlorotrifluoroethane 1659.78
    DMS 613.74
    cumene 333.45
    2-octanol 663.18
    2-hexanone 1560.36
    octyl acetate 605.91
    limonene 915.76
    1,2-dimethoxyethane 2222.82
    ethyl orthosilicate 414.96
    tributyl phosphate 435.51
    diacetone alcohol 1029.01
    N,N-dimethylaniline 447.74
    acrylonitrile 2330.49
    aniline 1006.43
    1,3-propanediol 1209.09
    bromobenzene 1688.76
    dibromomethane 4470.4
    1,1,2,2-tetrachloroethane 3768.5
    2-methyl-cyclohexyl acetate 876.52
    tetrabutyl urea 507.81
    diisobutyl methanol 741.73
    2-phenylethanol 961.36
    styrene 658.86
    dioctyl adipate 632.79
    dimethyl sulfate 386.14
    ethyl butyrate 1609.52
    methyl lactate 426.0
    butyl lactate 818.22
    diethyl carbonate 841.03
    propanediol butyl ether 903.1
    triethyl orthoformate 889.84
    p-tert-butyltoluene 438.09
    methyl 4-tert-butylbenzoate 603.97
    morpholine 3370.08
    tert-butylamine 2161.65
    n-dodecanol 340.24
    dimethoxymethane 939.3
    ethylene carbonate 1450.99
    cyrene 478.89
    2-ethoxyethyl acetate 1046.76
    2-ethylhexyl acetate 1611.59
    1,2,4-trichlorobenzene 1432.31
    4-methylpyridine 2458.18
    dibutyl ether 1295.47
    2,6-dimethyl-4-heptanol 741.73
    DEF 1525.77
    dimethyl isosorbide 1155.59
    tetrachloroethylene 2432.93
    eugenol 600.42
    triacetin 771.13
    span 80 827.73
    1,4-butanediol 429.71
    1,1-dichloroethane 4051.74
    2-methyl-1-pentanol 1112.01
    methyl formate 814.61
    2-methyl-1-butanol 1675.91
    n-decane 198.45
    butyronitrile 3077.25
    3,7-dimethyl-1-octanol 831.9
    1-chlorooctane 659.35
    1-chlorotetradecane 235.33
    n-nonane 224.99
    undecane 142.35
    tert-butylcyclohexane 261.8
    cyclooctane 248.08
    cyclopentanol 2217.69
    tetrahydropyran 3984.85
    tert-amyl methyl ether 1020.18
    2,5,8-trioxanonane 1030.87
    1-hexene 1680.32
    2-isopropoxyethanol 794.35
    2,2,2-trifluoroethanol 355.5
    methyl butyrate 1683.14

    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

Botanical

Name CAS Botanical Proportion
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Clover, white flower (Austria) Trifolium repens L., fam Liguminosae (Papilionaceae) 0.9%
Clover, red flower (Austria) 85085-25-2 Trifolium pratense L., fam. Leguminosae (Papilionaceae) 0.2%