5-Methylheptan-3-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    541-85-5

    Molecular formula
    C8H16O

    SMILES
    CCC(C)CC(=O)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 948.5
    • Carbowax: 1266.0

  • Odor profile

    Fruity 91.4%
    Herbal 66.69%
    Sweet 63.45%
    Ketonic 52.6%
    Green 49.37%
    Cheesy 43.84%
    Fresh 38.99%
    Oily 35.95%
    Ethereal 35.39%
    Mint 35.12%

    Scent© AI

  • Properties

    XLogP3-AA
    2.2

    Molecular weight
    128.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -70 °F (NIOSH, 2024)
    • -56.7 °C
    • -70 °F

    Boiling point

    • 315 °F at 760 mmHg (NIOSH, 2024)
    • 157-162 °C
    • 315 °F

    Flash point est.
    45.25 ˚C

    Flash point expt.

    • 138 °F (NIOSH, 2024)
    • 43 °C c.c., 57.2 °C o.c.
    • 138 °F

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • Solubility in water, g/100ml at 20 °C: 0.3
    • Insoluble

  • Synonyms

    • 5-Methylheptan-3-one
    • 5-METHYL-3-HEPTANONE
    • 541-85-5
    • 3-Heptanone, 5-methyl-
    • Ethyl 2-methylbutyl ketone
    • Ethyl sec-amyl ketone
    • 3-Methyl-5-heptanone
    • 2-Methylbutyl ethyl ketone
    • DTXSID9047047
    • 9RQ13D247K
    • NSC-100734
    • EINECS 208-793-7
    • NSC 100734
    • BRN 0506345
    • UNII-9RQ13D247K
    • starbld0016504
    • 5-Methylheptanone-(3)
    • EC 208-793-7
    • 4-01-00-03344 (Beilstein Handbook Reference)
    • SCHEMBL104058
    • DTXCID7027047
    • CHEBI:195858
    • WLN: 2Y1&1V2
    • 5-METHYL-3-HEPTANONE [MI]
    • Tox21_303912
    • BBL011426
    • LMFA12000112
    • MFCD00009340
    • NSC100734
    • STL146533
    • AKOS000121337
    • AKOS016843699
    • (+/-)-5-METHYL-3-HEPTANONE
    • 5-Methyl-3-heptanone, >=94% (GC)
    • NCGC00357162-01
    • CAS-541-85-5
    • VS-02946
    • DB-052510
    • M0335
    • NS00007462
    • EN300-17630
    • InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1603.6
    methanol 1343.19
    isopropanol 1866.96
    water 2.0
    ethyl acetate 661.25
    n-propanol 1453.65
    acetone 1085.37
    n-butanol 1364.87
    acetonitrile 1150.47
    DMF 976.55
    toluene 465.12
    isobutanol 1224.54
    1,4-dioxane 1468.95
    methyl acetate 655.44
    THF 1631.13
    2-butanone 928.93
    n-pentanol 878.95
    sec-butanol 1544.31
    n-hexane 540.13
    ethylene glycol 235.76
    NMP 920.78
    cyclohexane 554.9
    DMSO 818.32
    n-butyl acetate 1034.36
    n-octanol 770.95
    chloroform 3606.54
    n-propyl acetate 494.39
    acetic acid 899.0
    dichloromethane 2275.34
    cyclohexanone 1542.93
    propylene glycol 505.9
    isopropyl acetate 445.09
    DMAc 674.1
    2-ethoxyethanol 623.56
    isopentanol 1168.12
    n-heptane 384.78
    ethyl formate 583.98
    1,2-dichloroethane 1050.55
    n-hexanol 1505.0
    2-methoxyethanol 1032.11
    isobutyl acetate 382.11
    tetrachloromethane 666.26
    n-pentyl acetate 607.61
    transcutol 1674.83
    n-heptanol 693.48
    ethylbenzene 383.61
    MIBK 480.56
    2-propoxyethanol 1131.95
    tert-butanol 1892.17
    MTBE 1137.65
    2-butoxyethanol 734.79
    propionic acid 874.25
    o-xylene 367.5
    formic acid 196.45
    diethyl ether 877.04
    m-xylene 347.61
    p-xylene 513.74
    chlorobenzene 788.72
    dimethyl carbonate 140.09
    n-octane 151.53
    formamide 204.43
    cyclopentanone 1292.59
    2-pentanone 711.05
    anisole 560.31
    cyclopentyl methyl ether 758.59
    gamma-butyrolactone 1183.37
    1-methoxy-2-propanol 889.21
    pyridine 1290.87
    3-pentanone 473.04
    furfural 1148.66
    n-dodecane 111.63
    diethylene glycol 635.09
    diisopropyl ether 310.8
    tert-amyl alcohol 1397.76
    acetylacetone 544.72
    n-hexadecane 122.43
    acetophenone 496.52
    methyl propionate 422.76
    isopentyl acetate 954.76
    trichloroethylene 2072.03
    n-nonanol 616.54
    cyclohexanol 1317.38
    benzyl alcohol 529.14
    2-ethylhexanol 898.77
    isooctanol 549.95
    dipropyl ether 707.65
    1,2-dichlorobenzene 688.93
    ethyl lactate 269.1
    propylene carbonate 804.14
    n-methylformamide 524.61
    2-pentanol 1008.69
    n-pentane 383.59
    1-propoxy-2-propanol 966.4
    1-methoxy-2-propyl acetate 587.77
    2-(2-methoxypropoxy) propanol 580.33
    mesitylene 255.29
    ε-caprolactone 1133.03
    p-cymene 344.62
    epichlorohydrin 1244.63
    1,1,1-trichloroethane 1497.82
    2-aminoethanol 584.61
    morpholine-4-carbaldehyde 961.52
    sulfolane 1252.57
    2,2,4-trimethylpentane 172.75
    2-methyltetrahydrofuran 1474.95
    n-hexyl acetate 936.08
    isooctane 151.01
    2-(2-butoxyethoxy)ethanol 761.03
    sec-butyl acetate 358.22
    tert-butyl acetate 483.35
    decalin 228.8
    glycerin 473.59
    diglyme 1136.43
    acrylic acid 635.0
    isopropyl myristate 377.03
    n-butyric acid 1256.62
    acetyl acetate 351.12
    di(2-ethylhexyl) phthalate 315.88
    ethyl propionate 360.08
    nitromethane 865.8
    1,2-diethoxyethane 694.01
    benzonitrile 987.27
    trioctyl phosphate 261.26
    1-bromopropane 1137.09
    gamma-valerolactone 1409.4
    n-decanol 444.07
    triethyl phosphate 262.68
    4-methyl-2-pentanol 533.59
    propionitrile 1087.98
    vinylene carbonate 729.6
    1,1,2-trichlorotrifluoroethane 921.43
    DMS 376.44
    cumene 309.63
    2-octanol 581.98
    2-hexanone 684.33
    octyl acetate 455.52
    limonene 592.38
    1,2-dimethoxyethane 1127.65
    ethyl orthosilicate 258.28
    tributyl phosphate 310.85
    diacetone alcohol 598.27
    N,N-dimethylaniline 394.1
    acrylonitrile 1042.1
    aniline 631.36
    1,3-propanediol 807.63
    bromobenzene 852.16
    dibromomethane 1821.55
    1,1,2,2-tetrachloroethane 1908.47
    2-methyl-cyclohexyl acetate 515.2
    tetrabutyl urea 365.63
    diisobutyl methanol 469.04
    2-phenylethanol 662.2
    styrene 456.07
    dioctyl adipate 443.5
    dimethyl sulfate 221.95
    ethyl butyrate 577.28
    methyl lactate 285.56
    butyl lactate 490.31
    diethyl carbonate 366.93
    propanediol butyl ether 760.65
    triethyl orthoformate 403.78
    p-tert-butyltoluene 337.7
    methyl 4-tert-butylbenzoate 492.29
    morpholine 1684.67
    tert-butylamine 1354.94
    n-dodecanol 344.83
    dimethoxymethane 451.77
    ethylene carbonate 604.84
    cyrene 390.62
    2-ethoxyethyl acetate 525.65
    2-ethylhexyl acetate 721.54
    1,2,4-trichlorobenzene 788.94
    4-methylpyridine 1240.85
    dibutyl ether 696.75
    2,6-dimethyl-4-heptanol 469.04
    DEF 651.05
    dimethyl isosorbide 779.69
    tetrachloroethylene 1209.14
    eugenol 491.79
    triacetin 563.66
    span 80 687.14
    1,4-butanediol 366.14
    1,1-dichloroethane 1682.31
    2-methyl-1-pentanol 780.01
    methyl formate 370.33
    2-methyl-1-butanol 1063.96
    n-decane 191.91
    butyronitrile 1279.39
    3,7-dimethyl-1-octanol 708.05
    1-chlorooctane 560.33
    1-chlorotetradecane 212.57
    n-nonane 211.95
    undecane 140.09
    tert-butylcyclohexane 243.45
    cyclooctane 167.2
    cyclopentanol 1286.97
    tetrahydropyran 1701.78
    tert-amyl methyl ether 720.57
    2,5,8-trioxanonane 787.45
    1-hexene 1008.92
    2-isopropoxyethanol 529.39
    2,2,2-trifluoroethanol 223.46
    methyl butyrate 588.48

    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
Thymus sibthorpii (Turkey) Thymus sibthorpii Bentham, fam. Lamiaceae (Labiatae) 5.75%
Citronella ceylon 3 8000-29-1 Cymbopogon nardus (L.) Rendle, fam. Poaceae (Gramineae) 0.07%
Origanum solymicum (Turkey) Origanum solymicum P.H. Davis, fam. Lamiaceae (Labiatae) 0.18%
Lavandin (France) (Grosso) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiesleur), Lamiaceae 0.14%
Thymus syriacus (Turkey) Thymus syriacus Boiss., fam. Lamiaceae (Labiatae) 0.08%
Origanum saccatum (Turkey) Origanum saccatum P.H. Davis, fam. Lamiaceae (Labiatae) 0.04%
Micromeria carminea (Turkey) Micromeria carminea P.H. Davis (syn.M.cristata), fam. Lamiaceae (Labiatae) 0.03%
Helichrysum litoreum (Italy) 1a flower Helichrysum litoreum Guss., fam. Asteraceae (Compositae) 0.05%
Helichrysum litoreum (Italy) 1b stem Helichrysum litoreum Guss., fam. Asteraceae (Compositae) 0.05%
Thymus migricus (Turkey) Thymus migricus Klokov et Des.-Shost., fam. Lamiaceae (Labiatae) 0.8%
Thymus fedtschenkoi var. handelii (Turkey) Thymus fedtschenkoi var. handelii, fam. Lamiaceae (Labiatae) 0.2%
Thyme (Cuba) 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.16%