3-Heptanone

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  • Identifiers

    CAS number
    106-35-4

    Molecular formula
    C7H14O

    SMILES
    CCCCC(=O)CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 890.0

  • Odor profile

    Fruity 93.8%
    Green 74.98%
    Sweet 68.85%
    Cheesy 62.55%
    Herbal 62.08%
    Ketonic 59.12%
    Ethereal 45.53%
    Banana 43.97%
    Fatty 43.44%
    Musty 43.1%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.1 [mmHg]. Odor Threshold High: 10.0 [mmHg]. Odor threshold from "Quick Guide: The Electronic NIOSH Pocket Guide to Chemical Hazards"

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -38 °F (USCG, 1999)
    • -39 °C
    • -38 °F

    Boiling point

    • 297 °F at 760 mmHg (USCG, 1999)
    • 147 °C
    • 146.00 to 148.00 °C. @ 760.00 mm Hg
    • 298 °F

    Flash point est.
    37.12 ˚C

    Flash point expt.

    • 115 °F (USCG, 1999)
    • 46 °C
    • 115 °F (46 °C) (Open cup)
    • 46 °C o.c.
    • 115 °F (open cup)
    • (oc) 115 °F

    Solubility expt.

    • 1 % (NIOSH, 2024)
    • Slightyl soluble in carbon tetrachloride; miscible in ethanol, ether
    • In water, 4.3X10+3 mg/L at 20 °C
    • 4.3 mg/mL at 20 °C
    • Solubility in water: poor
    • miscible with alcohol and ether; 1 ml in 70 ml water
    • 1%

  • Synonyms

    • 3-Heptanone
    • Heptan-3-one
    • 106-35-4
    • Butyl ethyl ketone
    • Ethyl n-butyl ketone
    • n-Butyl ethyl ketone
    • ETHYL BUTYL KETONE
    • Aethylbutylketon
    • Ethylbutylcetone
    • Ethyl-n-butyl ketone
    • Ethylbutylketon
    • Eptan-3-one
    • Etilbutilchetone
    • Heptan-3-on
    • FEMA No. 2545
    • Eptan-3-one [Italian]
    • Ethyl butyl ketone 3-Heptanone
    • n-Heptan-3-one
    • NSC 8448
    • Heptan-3-on [Dutch, German]
    • HSDB 1816
    • Aethylbutylketon [German]
    • 3-Oxoheptane
    • UNII-10GA6SR3AT
    • n-C4H9COC2H5
    • EINECS 203-388-1
    • BRN 0506161
    • AI3-19684
    • NSC-8448
    • 3-HEPTANONE [FCC]
    • 10GA6SR3AT
    • 3-HEPTANONE [FHFI]
    • 3-HEPTANONE [HSDB]
    • DTXSID2047438
    • Fehling's reagent II for sugars
    • CHEBI:50139
    • FEMA 2545
    • Alkaline potassium sodium tartrate
    • Heptan-3-on (DUTCH, GERMAN)
    • 4-01-00-03321 (Beilstein Handbook Reference)
    • Aethylbutylketon (german)
    • Hexanone, methyl-
    • EPTAN-3-ONE (ITALIAN)
    • Ethylbutylketon [Dutch]
    • Ethylbutylcetone [French]
    • Etilbutilchetone [Italian]
    • MFCD00009483
    • 3heptanone
    • Heptan3one
    • Eptan3one
    • Heptan3on
    • Ethyl nbutyl ketone
    • nButyl ethyl ketone
    • 3-Heptanone (OSHA)
    • 3-Heptanone, 96%
    • 3-Heptanone, 98%
    • SCHEMBL105902
    • WLN: 4V2
    • DTXCID0027438
    • 3-Heptanone, analytical standard
    • NSC8448
    • Ethyl butyl ketone (ACGIH:OSHA)
    • BBL011476
    • LMFA12000047
    • STL146588
    • AKOS005721019
    • VS-02958
    • H0038
    • NS00012040
    • EN300-72299
    • D90783
    • A801423
    • Q1287838
    • Z406378226

  • Applications

    3-Heptanone (heptan-3-one, CAS 106-35-4) is a straight-chain ketone with a mild banana-caramel odor that the flavor and fragrance industry exploits to build fruity, dairy and confectionery notes, while also serving as a moderately non-polar solvent for printing inks, alkyd resins and metal coatings; in organic synthesis it functions as an acylating agent or precursor for oxime and hydrazone derivatives used in pharmaceuticals and agrochemicals, and in analytical chemistry it is chosen as an internal GC-MS standard for quantifying medium-chain ketones; entomologists study it as the alarm pheromone component of honeybees to develop bio-based pest control; the compound further appears in solvent systems for lignin–cellulose extraction in biofuel production, in the templated synthesis of porous materials, and as a blowing agent for polyurethane foams; thanks to its relatively high flash point, low water solubility and good biodegradability, 3-Heptanone is viewed as a safer alternative to short-chain ketones in various industrial processes.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2420.2
    methanol 2475.67
    isopropanol 2241.16
    water 2.62
    ethyl acetate 819.74
    n-propanol 1913.64
    acetone 1287.24
    n-butanol 1856.47
    acetonitrile 1536.14
    DMF 1256.51
    toluene 543.69
    isobutanol 1495.45
    1,4-dioxane 1627.0
    methyl acetate 800.76
    THF 1677.86
    2-butanone 1062.91
    n-pentanol 1266.3
    sec-butanol 1851.09
    n-hexane 610.74
    ethylene glycol 353.13
    NMP 1096.14
    cyclohexane 583.29
    DMSO 1139.51
    n-butyl acetate 1297.87
    n-octanol 922.61
    chloroform 4581.58
    n-propyl acetate 681.49
    acetic acid 1370.86
    dichloromethane 3137.52
    cyclohexanone 1620.95
    propylene glycol 595.92
    isopropyl acetate 525.04
    DMAc 887.38
    2-ethoxyethanol 951.89
    isopentanol 1395.77
    n-heptane 447.36
    ethyl formate 780.3
    1,2-dichloroethane 1366.3
    n-hexanol 1713.52
    2-methoxyethanol 1465.54
    isobutyl acetate 461.46
    tetrachloromethane 857.76
    n-pentyl acetate 806.05
    transcutol 2365.52
    n-heptanol 858.27
    ethylbenzene 462.34
    MIBK 502.25
    2-propoxyethanol 1415.06
    tert-butanol 2076.48
    MTBE 1162.64
    2-butoxyethanol 991.07
    propionic acid 1166.67
    o-xylene 372.63
    formic acid 337.46
    diethyl ether 1019.37
    m-xylene 342.68
    p-xylene 609.55
    chlorobenzene 1012.31
    dimethyl carbonate 170.25
    n-octane 173.01
    formamide 390.62
    cyclopentanone 1386.61
    2-pentanone 817.53
    anisole 679.75
    cyclopentyl methyl ether 763.66
    gamma-butyrolactone 1376.75
    1-methoxy-2-propanol 1123.08
    pyridine 1707.85
    3-pentanone 535.93
    furfural 1416.96
    n-dodecane 127.69
    diethylene glycol 789.59
    diisopropyl ether 318.01
    tert-amyl alcohol 1574.7
    acetylacetone 621.67
    n-hexadecane 138.94
    acetophenone 630.97
    methyl propionate 506.54
    isopentyl acetate 1086.3
    trichloroethylene 2678.58
    n-nonanol 719.51
    cyclohexanol 1440.37
    benzyl alcohol 695.22
    2-ethylhexanol 1065.01
    isooctanol 630.26
    dipropyl ether 862.06
    1,2-dichlorobenzene 862.32
    ethyl lactate 337.09
    propylene carbonate 917.22
    n-methylformamide 789.35
    2-pentanol 1208.25
    n-pentane 446.47
    1-propoxy-2-propanol 1186.91
    1-methoxy-2-propyl acetate 627.88
    2-(2-methoxypropoxy) propanol 651.31
    mesitylene 244.67
    ε-caprolactone 1335.79
    p-cymene 380.86
    epichlorohydrin 1459.62
    1,1,1-trichloroethane 1663.39
    2-aminoethanol 850.67
    morpholine-4-carbaldehyde 1186.51
    sulfolane 1400.67
    2,2,4-trimethylpentane 177.0
    2-methyltetrahydrofuran 1584.39
    n-hexyl acetate 1115.94
    isooctane 140.3
    2-(2-butoxyethoxy)ethanol 946.77
    sec-butyl acetate 453.79
    tert-butyl acetate 498.75
    decalin 237.67
    glycerin 600.43
    diglyme 1491.22
    acrylic acid 888.14
    isopropyl myristate 407.19
    n-butyric acid 1623.41
    acetyl acetate 423.81
    di(2-ethylhexyl) phthalate 361.55
    ethyl propionate 487.08
    nitromethane 1278.66
    1,2-diethoxyethane 975.46
    benzonitrile 1325.83
    trioctyl phosphate 288.3
    1-bromopropane 1368.66
    gamma-valerolactone 1581.35
    n-decanol 503.62
    triethyl phosphate 299.56
    4-methyl-2-pentanol 606.54
    propionitrile 1323.04
    vinylene carbonate 896.59
    1,1,2-trichlorotrifluoroethane 1110.21
    DMS 441.31
    cumene 343.19
    2-octanol 682.4
    2-hexanone 871.32
    octyl acetate 505.55
    limonene 621.6
    1,2-dimethoxyethane 1526.78
    ethyl orthosilicate 299.81
    tributyl phosphate 356.18
    diacetone alcohol 626.45
    N,N-dimethylaniline 485.68
    acrylonitrile 1415.99
    aniline 784.07
    1,3-propanediol 1108.41
    bromobenzene 1094.61
    dibromomethane 2418.04
    1,1,2,2-tetrachloroethane 2259.68
    2-methyl-cyclohexyl acetate 577.21
    tetrabutyl urea 447.39
    diisobutyl methanol 512.74
    2-phenylethanol 773.23
    styrene 608.79
    dioctyl adipate 510.87
    dimethyl sulfate 256.79
    ethyl butyrate 770.5
    methyl lactate 322.75
    butyl lactate 610.05
    diethyl carbonate 462.92
    propanediol butyl ether 933.93
    triethyl orthoformate 501.65
    p-tert-butyltoluene 355.13
    methyl 4-tert-butylbenzoate 538.09
    morpholine 2027.32
    tert-butylamine 1550.64
    n-dodecanol 374.17
    dimethoxymethane 570.28
    ethylene carbonate 737.21
    cyrene 422.32
    2-ethoxyethyl acetate 678.05
    2-ethylhexyl acetate 838.09
    1,2,4-trichlorobenzene 921.16
    4-methylpyridine 1654.44
    dibutyl ether 939.43
    2,6-dimethyl-4-heptanol 512.74
    DEF 873.26
    dimethyl isosorbide 802.31
    tetrachloroethylene 1587.66
    eugenol 597.31
    triacetin 653.95
    span 80 774.89
    1,4-butanediol 547.07
    1,1-dichloroethane 1957.36
    2-methyl-1-pentanol 970.66
    methyl formate 502.71
    2-methyl-1-butanol 1298.65
    n-decane 222.71
    butyronitrile 1616.47
    3,7-dimethyl-1-octanol 807.42
    1-chlorooctane 643.77
    1-chlorotetradecane 230.29
    n-nonane 241.96
    undecane 160.56
    tert-butylcyclohexane 250.05
    cyclooctane 163.98
    cyclopentanol 1421.3
    tetrahydropyran 1852.17
    tert-amyl methyl ether 746.09
    2,5,8-trioxanonane 963.59
    1-hexene 1286.58
    2-isopropoxyethanol 717.38
    2,2,2-trifluoroethanol 300.19
    methyl butyrate 846.29

    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
Origanum glandulosum (Algeria) Origanum glandulosum Desf., fam. Lamiaceae (Labiatae) 0.1%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%