4-Heptanone

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    123-19-3

    Molecular formula
    C7H14O

    SMILES
    CCCC(=O)CCC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1131.0

  • Odor profile

    Fragrance
    Fruity 95.34%
    Sweet 75.84%
    Green 72.09%
    Cheesy 58.03%
    Ethereal 56.21%
    Banana 51.25%
    Ketonic 50.06%
    Pineapple 49.97%
    Herbal 46.43%
    Pungent 44.5%

     

    Flavor
    Fruity 87.29%
    Sweet 85.9%
    Pineapple 65.59%
    Fruit 46.91%
    Ether 43.02%
    Banana 42.17%
    Berry 36.54%
    Apple 35.87%
    Cheese 33.22%
    Ethereal 32.77%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.8 (weak base)

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -27 °F (NIOSH, 2024)
    • -33 °C
    • -34 °C
    • -27 °F

    Boiling point

    • 291 °F at 760 mmHg (NIOSH, 2024)
    • 144 °C
    • 144.00 to 145.00 °C. @ 760.00 mm Hg
    • 144-146 °C
    • 291 °F

    Flash point

    • 37.68 ˚C est.
    • 120 °F (NIOSH, 2024)
    • 120 °F
    • 48.89 °C (closed cup)
    • 49 °C

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • Miscible with ethanol, ethyl ether; very soluble in ligroin
    • Soluble in carbon tetrachloride
    • In water, 3.19X10+3 mg/L at 25 °C
    • 3.2 mg/mL at 25 °C
    • Solubility in water at 20 °C: very poor
    • insoluble in water; soluble in alcohol and ether
    • Insoluble

  • Synonyms

    • 4-Heptanone
    • Heptan-4-one
    • 123-19-3
    • Dipropyl ketone
    • Butyrone
    • Propyl ketone
    • Di-n-propyl ketone
    • 4-Heptanone (natural)
    • 4-Oxoheptane
    • FEMA No. 2546
    • NSC 8692
    • EINECS 204-608-9
    • UN2710
    • UNII-9BN582JQ61
    • BRN 1699049
    • AI3-15181
    • HSDB 7908
    • NSC-8692
    • 4-HEPTANONE [FHFI]
    • DIPROPYL KETONE [MI]
    • (n-C3H7)2CO
    • DTXSID6047650
    • CHEBI:89484
    • 9BN582JQ61
    • 4-01-00-03323 (Beilstein Handbook Reference)
    • UN 2710
    • MFCD00009403
    • dipropylketon
    • dipropylketone
    • Dinpropyl ketone
    • Heptan4one
    • heptane-4-one
    • Butyrone (DOT)
    • 4Heptanone (natural)
    • 4-Heptanone, 98%
    • Dipropyl ketone (ACGIH)
    • SCHEMBL25174
    • SCHEMBL8508397
    • SCHEMBL9188666
    • WLN: 3V3
    • 4-Heptanone, >=97%, FG
    • DTXCID4027650
    • 4-Heptanone, analytical standard
    • NSC8692
    • BBL009715
    • LMFA12000118
    • STL141080
    • AKOS000118993
    • BP-12815
    • VS-02154
    • H0039
    • NS00012348
    • EN300-19142
    • Dipropyl ketone [UN2710] [Flammable liquid]
    • A805025
    • Q1287920

  • Applications

    4-Heptanone, also known as heptan-4-one (CAS 123-19-3), is a straight-chain ketone with a mild fruity, cheese-like odor, making it valuable as a flavour and fragrance ingredient for formulating dairy, buttery and ripe-fruit notes in processed foods, beverages, confectionery and aroma concentrates; thanks to its medium volatility and selective solvency it is widely applied as an industrial solvent for nitrocellulose, acrylic, vinyl and epoxy resins, enhancing flow, gloss and drying speed in coatings, inks, adhesives and cleaning formulations; in organic synthesis the carbonyl group of 4-Heptanone serves as a versatile handle for reductions, Grignard additions, aldol condensations and hydrogenations, so the molecule is employed as an intermediate in the manufacture of specialty alcohols, esters, surfactants, lubricant additives, agrochemicals and pharmaceutical building blocks; in analytical chemistry it functions as a GC calibration standard and research reagent for studying ketone metabolism and monitoring volatile organic contaminants in ambient air; furthermore, its low toxicity and characteristic smell allow its use as a reference odorant in olfactory studies and in the calibration of electronic nose sensors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1839.24
    methanol 2282.43
    isopropanol 1815.79
    water 4.08
    ethyl acetate 1069.22
    n-propanol 1705.74
    acetone 1797.58
    n-butanol 1729.26
    acetonitrile 1916.69
    DMF 1678.53
    toluene 806.53
    isobutanol 1443.55
    1,4-dioxane 1987.43
    methyl acetate 965.64
    THF 2827.08
    2-butanone 1306.48
    n-pentanol 1089.59
    sec-butanol 1653.61
    n-hexane 1261.06
    ethylene glycol 333.8
    NMP 2246.07
    cyclohexane 1613.49
    DMSO 1327.26
    n-butyl acetate 1580.41
    n-octanol 1211.19
    chloroform 6130.56
    n-propyl acetate 876.96
    acetic acid 1927.19
    dichloromethane 4374.53
    cyclohexanone 2857.01
    propylene glycol 568.09
    isopropyl acetate 679.26
    DMAc 1126.92
    2-ethoxyethanol 752.12
    isopentanol 1316.82
    n-heptane 1037.19
    ethyl formate 1068.52
    1,2-dichloroethane 1971.39
    n-hexanol 1706.99
    2-methoxyethanol 1349.59
    isobutyl acetate 608.64
    tetrachloromethane 1341.06
    n-pentyl acetate 1112.55
    transcutol 2011.78
    n-heptanol 924.52
    ethylbenzene 616.58
    MIBK 664.44
    2-propoxyethanol 1319.39
    tert-butanol 1837.81
    MTBE 1164.09
    2-butoxyethanol 912.67
    propionic acid 1535.53
    o-xylene 553.07
    formic acid 445.75
    diethyl ether 1300.67
    m-xylene 513.24
    p-xylene 859.86
    chlorobenzene 1659.01
    dimethyl carbonate 307.83
    n-octane 387.58
    formamide 478.41
    cyclopentanone 2629.57
    2-pentanone 1188.5
    anisole 819.56
    cyclopentyl methyl ether 1444.52
    gamma-butyrolactone 2829.56
    1-methoxy-2-propanol 1022.72
    pyridine 2197.25
    3-pentanone 862.49
    furfural 2118.47
    n-dodecane 257.57
    diethylene glycol 741.81
    diisopropyl ether 435.8
    tert-amyl alcohol 1437.46
    acetylacetone 943.86
    n-hexadecane 285.06
    acetophenone 811.84
    methyl propionate 788.91
    isopentyl acetate 1284.5
    trichloroethylene 3976.82
    n-nonanol 933.87
    cyclohexanol 2059.58
    benzyl alcohol 741.78
    2-ethylhexanol 1211.24
    isooctanol 710.28
    dipropyl ether 1258.06
    1,2-dichlorobenzene 1482.82
    ethyl lactate 412.99
    propylene carbonate 1666.39
    n-methylformamide 1050.17
    2-pentanol 1230.22
    n-pentane 896.82
    1-propoxy-2-propanol 1193.71
    1-methoxy-2-propyl acetate 764.56
    2-(2-methoxypropoxy) propanol 700.29
    mesitylene 383.45
    ε-caprolactone 2106.85
    p-cymene 561.82
    epichlorohydrin 2071.93
    1,1,1-trichloroethane 2534.98
    2-aminoethanol 715.69
    morpholine-4-carbaldehyde 1574.71
    sulfolane 2845.15
    2,2,4-trimethylpentane 294.5
    2-methyltetrahydrofuran 2352.23
    n-hexyl acetate 1662.79
    isooctane 237.9
    2-(2-butoxyethoxy)ethanol 931.15
    sec-butyl acetate 529.6
    tert-butyl acetate 684.71
    decalin 484.77
    glycerin 578.06
    diglyme 1551.7
    acrylic acid 1275.8
    isopropyl myristate 658.56
    n-butyric acid 2105.03
    acetyl acetate 655.76
    di(2-ethylhexyl) phthalate 493.74
    ethyl propionate 699.59
    nitromethane 1933.64
    1,2-diethoxyethane 955.76
    benzonitrile 1523.34
    trioctyl phosphate 458.9
    1-bromopropane 1950.5
    gamma-valerolactone 2387.55
    n-decanol 670.93
    triethyl phosphate 460.22
    4-methyl-2-pentanol 574.83
    propionitrile 1683.56
    vinylene carbonate 1567.56
    1,1,2-trichlorotrifluoroethane 1615.7
    DMS 699.63
    cumene 466.8
    2-octanol 844.39
    2-hexanone 1060.98
    octyl acetate 804.72
    limonene 968.15
    1,2-dimethoxyethane 1553.89
    ethyl orthosilicate 440.04
    tributyl phosphate 570.54
    diacetone alcohol 712.13
    N,N-dimethylaniline 611.13
    acrylonitrile 1702.36
    aniline 980.75
    1,3-propanediol 968.0
    bromobenzene 1836.73
    dibromomethane 3466.75
    1,1,2,2-tetrachloroethane 3522.49
    2-methyl-cyclohexyl acetate 866.78
    tetrabutyl urea 731.09
    diisobutyl methanol 663.87
    2-phenylethanol 816.89
    styrene 835.62
    dioctyl adipate 820.67
    dimethyl sulfate 500.83
    ethyl butyrate 1040.49
    methyl lactate 452.94
    butyl lactate 769.43
    diethyl carbonate 655.32
    propanediol butyl ether 913.46
    triethyl orthoformate 712.81
    p-tert-butyltoluene 496.69
    methyl 4-tert-butylbenzoate 794.29
    morpholine 2168.24
    tert-butylamine 1545.15
    n-dodecanol 530.05
    dimethoxymethane 828.0
    ethylene carbonate 1308.34
    cyrene 542.1
    2-ethoxyethyl acetate 807.11
    2-ethylhexyl acetate 1049.0
    1,2,4-trichlorobenzene 1516.34
    4-methylpyridine 2089.26
    dibutyl ether 1381.37
    2,6-dimethyl-4-heptanol 663.87
    DEF 1172.2
    dimethyl isosorbide 1079.73
    tetrachloroethylene 2537.92
    eugenol 732.49
    triacetin 959.37
    span 80 932.49
    1,4-butanediol 446.5
    1,1-dichloroethane 2582.97
    2-methyl-1-pentanol 914.7
    methyl formate 806.41
    2-methyl-1-butanol 1285.96
    n-decane 455.03
    butyronitrile 2131.39
    3,7-dimethyl-1-octanol 963.54
    1-chlorooctane 1090.14
    1-chlorotetradecane 427.76
    n-nonane 541.32
    undecane 319.51
    tert-butylcyclohexane 458.47
    cyclooctane 461.02
    cyclopentanol 2122.91
    tetrahydropyran 2708.84
    tert-amyl methyl ether 857.25
    2,5,8-trioxanonane 985.03
    1-hexene 1862.76
    2-isopropoxyethanol 581.12
    2,2,2-trifluoroethanol 488.07
    methyl butyrate 1145.8

    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
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%