2-Methylpentaldehyde

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  • Identifiers

    CAS number
    123-15-9

    Molecular formula
    C6H12O

    SMILES
    CCCC(C)C=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 969.0

  • Odor profile

    Fragrance
    Fruity 89.94%
    Green 79.93%
    Cheesy 59.96%
    Fresh 56.39%
    Fatty 55.19%
    Pungent 53.42%
    Ethereal 53.1%
    Cocoa 47.2%
    Aldehydic 45.83%
    Fermented 41.8%

     

    Flavor
    Green 75.04%
    Fruity 69.67%
    Ethereal 50.56%
    Fatty 40.95%
    Pungent 40.52%
    Nutty 37.96%
    Vegetable 34.19%
    Aldehydic 34.07%
    Earthy 34.05%
    Fresh 33.83%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.56 (neutral)

    Molecular weight
    100.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • FP: -100 °C

    Boiling point

    • 117 °C

    Flash point

    • 20.48 ˚C est.
    • 68 °F (NFPA, 2010)
    • 20 °C
    • 68 °F (20 °C) (OPEN CUP)

    Solubility expt.

    • Sol in water, ether, acetone, slightly sol in carbon tetrachloride.
    • Water solubility = 0.42% wt at 25 °C
    • 4.2 mg/mL at 25 °C

  • Synonyms

    • 2-Methylpentanal
    • 2-Methylvaleraldehyde
    • 123-15-9
    • Pentanal, 2-methyl-
    • Methyl valeraldehyde
    • 2-Formylpentane
    • 2-METHYLPENTALDEHYDE
    • Valeraldehyde, 2-methyl-
    • Pentanal, methyl-
    • 2-Methylvaleric aldehyde
    • alpha-Methylpentanal
    • alpha-Methylpentenal
    • 2-METHYL VALERALDEHYDE
    • Methylpentaldehyde
    • FEMA No. 3413
    • FEMA Number 3413
    • 2-methyl-pentanal
    • NSC 49351
    • .alpha.-Methylpentanal
    • HSDB 1129
    • 2-Methylpental
    • EINECS 204-605-2
    • UN2367
    • DTXSID9021978
    • AI3-25464
    • alpha-Methylvaleraldehyde
    • 2-Methyl-n-valeraldehyde
    • NSC-49351
    • n-C3H7CH(CH3)CHO
    • DTXCID201978
    • 2-METHYLPENTANAL [FHFI]
    • 64L45T2504
    • CHEBI:89986
    • FTZILAQGHINQQR-UHFFFAOYSA-
    • EC 204-605-2
    • (+/-)-2-METHYLPENTANAL
    • .ALPHA.-METHYLVALERALDEHYDE
    • 2-METHYLPENTALDEHYDE [HSDB]
    • 73513-30-1
    • 2-Methylvaleraldehyde (>90%)
    • 2methylpentanal
    • methyl-pentanal
    • 2Formylpentane
    • alphaMethylpentanal
    • 2-methyl pentanal
    • Pentanal, 2methyl
    • UNII-64L45T2504
    • 2Methylvaleraldehyde
    • MFCD00006986
    • alpha -methylpentenal
    • 2-methylpentan-1-al
    • 2-methyl-valeraldehyde
    • alphaMethylvaleraldehyde
    • .alpha.-Methylpentenal
    • 2Methylvaleric aldehyde
    • Valeraldehyde, 2methyl
    • 2-Methylpentanal, 98%
    • alpha -methyl valeraldehyde
    • .alpha.-Methyl valeraldehyde
    • SCHEMBL43746
    • 2-Methylpentanal, >=97%
    • alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
    • CHEMBL2270061
    • FEMA 3413
    • Valeraldehyde, 2-methyl-(8CI)
    • Valeraldehyde, 2-methyl- (8CI)
    • NSC49351
    • STR04185
    • METHYL VALERALDEHYDE (ALPHA)
    • Tox21_303754
    • AKOS000121097
    • FM33386
    • UN 2367
    • NCGC00356941-01
    • CAS-123-15-9
    • PD123974
    • DB-041709
    • M0596
    • NS00004366
    • EN300-26308
    • Q27162196
    • alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
    • F2190-0605
    • 204-605-2

  • Applications

    2-Methylpentaldehyde (CAS 123-15-9) is a reactive aldehyde commonly used as an organic synthesis intermediate. It may serve as a building block for fragrance and flavor chemistry, enabling synthesis of aroma compounds and derivatives. It can be used as a precursor in cosmetics and personal care formulations, allowing further functionalization of the aldehyde. In polymers and coatings, it may act as a crosslinking or functionalizing agent for resins and specialty polymers to influence network structure and properties. It may also be encountered as an intermediate in pharmaceutical manufacturing and in the production of specialty dyes or agrochemical intermediates. Use is subject to local regulations and formulation limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1105.61
    methanol 1538.1
    isopropanol 736.23
    water 1.28
    ethyl acetate 579.91
    n-propanol 750.12
    acetone 634.66
    n-butanol 772.97
    acetonitrile 528.85
    DMF 454.67
    toluene 185.44
    isobutanol 529.34
    1,4-dioxane 786.38
    methyl acetate 462.88
    THF 1013.07
    2-butanone 535.69
    n-pentanol 512.92
    sec-butanol 552.41
    n-hexane 182.74
    ethylene glycol 191.78
    NMP 518.39
    cyclohexane 161.96
    DMSO 515.65
    n-butyl acetate 1109.54
    n-octanol 286.79
    chloroform 1436.9
    n-propyl acetate 435.42
    acetic acid 905.12
    dichloromethane 1150.23
    cyclohexanone 778.87
    propylene glycol 225.77
    isopropyl acetate 346.23
    DMAc 252.94
    2-ethoxyethanol 456.63
    isopentanol 656.84
    n-heptane 145.58
    ethyl formate 424.94
    1,2-dichloroethane 640.48
    n-hexanol 991.62
    2-methoxyethanol 767.92
    isobutyl acetate 293.18
    tetrachloromethane 361.02
    n-pentyl acetate 392.2
    transcutol 1961.24
    n-heptanol 334.17
    ethylbenzene 136.93
    MIBK 292.67
    2-propoxyethanol 998.75
    tert-butanol 816.45
    MTBE 540.06
    2-butoxyethanol 493.33
    propionic acid 607.07
    o-xylene 129.94
    formic acid 299.2
    diethyl ether 530.71
    m-xylene 147.3
    p-xylene 182.25
    chlorobenzene 387.92
    dimethyl carbonate 83.79
    n-octane 47.95
    formamide 254.98
    cyclopentanone 728.17
    2-pentanone 469.85
    anisole 251.82
    cyclopentyl methyl ether 490.09
    gamma-butyrolactone 839.99
    1-methoxy-2-propanol 499.78
    pyridine 595.61
    3-pentanone 268.43
    furfural 738.44
    n-dodecane 30.59
    diethylene glycol 584.55
    diisopropyl ether 172.23
    tert-amyl alcohol 590.77
    acetylacetone 393.96
    n-hexadecane 33.71
    acetophenone 241.61
    methyl propionate 295.37
    isopentyl acetate 844.32
    trichloroethylene 1209.88
    n-nonanol 236.21
    cyclohexanol 523.54
    benzyl alcohol 236.61
    2-ethylhexanol 599.15
    isooctanol 260.61
    dipropyl ether 499.82
    1,2-dichlorobenzene 355.32
    ethyl lactate 167.89
    propylene carbonate 523.34
    n-methylformamide 382.45
    2-pentanol 468.76
    n-pentane 119.26
    1-propoxy-2-propanol 830.05
    1-methoxy-2-propyl acetate 541.03
    2-(2-methoxypropoxy) propanol 392.37
    mesitylene 102.1
    ε-caprolactone 696.97
    p-cymene 158.32
    epichlorohydrin 809.18
    1,1,1-trichloroethane 743.98
    2-aminoethanol 383.22
    morpholine-4-carbaldehyde 565.16
    sulfolane 783.61
    2,2,4-trimethylpentane 62.12
    2-methyltetrahydrofuran 888.44
    n-hexyl acetate 498.94
    isooctane 55.79
    2-(2-butoxyethoxy)ethanol 573.99
    sec-butyl acetate 290.93
    tert-butyl acetate 366.96
    decalin 77.11
    glycerin 269.58
    diglyme 859.61
    acrylic acid 471.74
    isopropyl myristate 178.39
    n-butyric acid 999.98
    acetyl acetate 288.1
    di(2-ethylhexyl) phthalate 170.39
    ethyl propionate 298.19
    nitromethane 776.71
    1,2-diethoxyethane 705.99
    benzonitrile 422.56
    trioctyl phosphate 137.75
    1-bromopropane 537.91
    gamma-valerolactone 842.87
    n-decanol 170.96
    triethyl phosphate 163.72
    4-methyl-2-pentanol 277.02
    propionitrile 513.61
    vinylene carbonate 462.09
    1,1,2-trichlorotrifluoroethane 620.07
    DMS 250.03
    cumene 111.3
    2-octanol 216.27
    2-hexanone 447.58
    octyl acetate 222.2
    limonene 267.23
    1,2-dimethoxyethane 695.85
    ethyl orthosilicate 180.52
    tributyl phosphate 182.44
    diacetone alcohol 396.11
    N,N-dimethylaniline 158.31
    acrylonitrile 533.73
    aniline 281.26
    1,3-propanediol 572.61
    bromobenzene 385.06
    dibromomethane 830.97
    1,1,2,2-tetrachloroethane 880.22
    2-methyl-cyclohexyl acetate 354.56
    tetrabutyl urea 189.57
    diisobutyl methanol 286.39
    2-phenylethanol 382.65
    styrene 171.97
    dioctyl adipate 240.63
    dimethyl sulfate 125.61
    ethyl butyrate 509.73
    methyl lactate 161.25
    butyl lactate 321.85
    diethyl carbonate 288.85
    propanediol butyl ether 422.69
    triethyl orthoformate 323.57
    p-tert-butyltoluene 147.25
    methyl 4-tert-butylbenzoate 238.69
    morpholine 897.2
    tert-butylamine 567.46
    n-dodecanol 126.62
    dimethoxymethane 283.56
    ethylene carbonate 375.53
    cyrene 230.05
    2-ethoxyethyl acetate 445.47
    2-ethylhexyl acetate 610.23
    1,2,4-trichlorobenzene 376.68
    4-methylpyridine 550.91
    dibutyl ether 374.1
    2,6-dimethyl-4-heptanol 286.39
    DEF 413.14
    dimethyl isosorbide 595.49
    tetrachloroethylene 716.3
    eugenol 285.15
    triacetin 327.51
    span 80 408.02
    1,4-butanediol 228.94
    1,1-dichloroethane 784.81
    2-methyl-1-pentanol 444.91
    methyl formate 280.39
    2-methyl-1-butanol 528.04
    n-decane 55.76
    butyronitrile 697.17
    3,7-dimethyl-1-octanol 326.76
    1-chlorooctane 196.87
    1-chlorotetradecane 71.71
    n-nonane 60.32
    undecane 39.92
    tert-butylcyclohexane 86.37
    cyclooctane 49.71
    cyclopentanol 542.97
    tetrahydropyran 937.17
    tert-amyl methyl ether 347.81
    2,5,8-trioxanonane 534.11
    1-hexene 469.15
    2-isopropoxyethanol 348.6
    2,2,2-trifluoroethanol 215.18
    methyl butyrate 454.76

    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
Onion 8002-72-0 Allium cepa L., fam. Liliaceae 0.1%