2,5-Hexanedione

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  • Identifiers

    CAS number
    110-13-4

    Molecular formula
    C6H10O2

    SMILES
    CC(=O)CCC(=O)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Caramellic 53.59%
    Sweet 48.86%
    Fruity 46.77%
    Herbal 45.91%
    Burnt 44.99%
    Ketonic 44.2%
    Buttery 44.19%
    Pungent 42.79%
    Creamy 39.32%
    Fatty 38.9%

     

    Flavor
    Sweet 70.94%
    Fruity 60.48%
    Ethereal 59.75%
    Ether 44.35%
    Pungent 42.96%
    Butter 32.39%
    Buttery 32.09%
    Solvent 31.87%
    Creamy 31.78%
    Acetone 30.63%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    8.24 (weak base)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 22.1 °F (NTP, 1992)

    Boiling point

    • 376 °F at 760 mmHg (NTP, 1992)

    Flash point

    • 68.75 ˚C est.
    • 174 °F (NTP, 1992)

    Solubility expt.

    • greater than or equal to 100 mg/mL at 72 °F (NTP, 1992)

  • Synonyms

    • 2,5-HEXANEDIONE
    • Acetonylacetone
    • 110-13-4
    • Hexane-2,5-dione
    • 1,2-Diacetylethane
    • 2,5-Diketohexane
    • 2,5-Hexadione
    • Diacetonyl
    • Acetonyl acetone
    • Acetone, acetonyl-
    • 2,5-Hexandione
    • 2,5-Dioxohexane
    • alpha,beta-Diacetylethane
    • NSC 7621
    • .alpha.,.beta.-Diacetylethane
    • CCRIS 2919
    • EINECS 203-738-3
    • UNII-C0Z8884J3P
    • BRN 0506525
    • DTXSID8030138
    • CHEBI:85014
    • Hexanedione-(2,5)
    • AI3-02399
    • NSC-7621
    • MFCD00008792
    • CH3COCH2CH2COCH3
    • ACETONYLACETONE [MI]
    • MLS001065580
    • DTXCID6010138
    • C0Z8884J3P
    • 4-01-00-03688 (Beilstein Handbook Reference)
    • SMR000568468
    • hexanedione, 2,5-
    • alpha, beta-diacetylethane
    • acetonylaceton
    • 2,5Diketohexane
    • 2,5Hexandione
    • Acetonylacetone (2,5-Hexandione)
    • 1,2Diacetylethane
    • 2,5Hexadione
    • a,b-Diacetylethane
    • hexan-2
    • hexan-2,5-dione
    • hexan-2,5-dion
    • ACAN
    • 2,5-hexane-di-one
    • alpha,betaDiacetylethane
    • 2,5-Hexanedione, 97%
    • cid_8035
    • SCHEMBL10001
    • 2,5-Hexanedione, >=98%
    • WLN: 1V2V1
    • CHEMBL1564795
    • BDBM73981
    • Acetonylacetone/2,5-Diketohexane
    • NSC7621
    • CS-D1203
    • XDA13507
    • Tox21_200618
    • BBL027731
    • LMFA12000081
    • STL194267
    • 2,5-Hexanedione, analytical standard
    • AKOS000119007
    • GS-3782
    • NCGC00091466-01
    • NCGC00091466-02
    • NCGC00258172-01
    • CAS-110-13-4
    • DB-029411
    • H0101
    • NS00011933
    • EN300-19144
    • 2,5-Hexanedione, puriss. p.a., >=99.0%
    • D71099
    • 2,5-Hexanedione, Vetec(TM) reagent grade, 98%
    • A802149
    • Q209264
    • F0001-0216

  • Applications

    2,5-Hexanedione (CAS 110-13-4) is commonly used as an intermediate in organic synthesis for fine chemicals; it may serve as a solvent or co-solvent in manufacturing processes such as coatings, inks, and cleaning formulations; it is a precursor for fragrance intermediates in perfumery; it provides a building block for polymer and resin synthesis; and it is studied as a reactive intermediate in diketone chemistry for the preparation of cyclic structures and advanced materials. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 599.49
    methanol 1172.25
    isopropanol 491.13
    water 115.1
    ethyl acetate 228.65
    n-propanol 393.14
    acetone 519.77
    n-butanol 297.49
    acetonitrile 402.18
    DMF 1116.73
    toluene 53.28
    isobutanol 262.11
    1,4-dioxane 303.6
    methyl acetate 396.61
    THF 381.62
    2-butanone 357.57
    n-pentanol 153.83
    sec-butanol 312.65
    n-hexane 25.82
    ethylene glycol 314.71
    NMP 512.36
    cyclohexane 12.86
    DMSO 612.5
    n-butyl acetate 78.45
    n-octanol 99.83
    chloroform 580.8
    n-propyl acetate 93.69
    acetic acid 351.55
    dichloromethane 429.5
    cyclohexanone 234.54
    propylene glycol 373.04
    isopropyl acetate 115.3
    DMAc 929.83
    2-ethoxyethanol 321.31
    isopentanol 190.55
    n-heptane 13.21
    ethyl formate 310.14
    1,2-dichloroethane 202.5
    n-hexanol 141.1
    2-methoxyethanol 819.65
    isobutyl acetate 55.12
    tetrachloromethane 102.12
    n-pentyl acetate 69.92
    transcutol 351.65
    n-heptanol 74.31
    ethylbenzene 46.15
    MIBK 108.34
    2-propoxyethanol 300.08
    tert-butanol 372.95
    MTBE 185.75
    2-butoxyethanol 164.41
    propionic acid 374.84
    o-xylene 53.24
    formic acid 332.83
    diethyl ether 154.33
    m-xylene 44.02
    p-xylene 65.88
    chlorobenzene 85.91
    dimethyl carbonate 115.29
    n-octane 8.6
    formamide 367.87
    cyclopentanone 353.23
    2-pentanone 209.16
    anisole 130.46
    cyclopentyl methyl ether 133.42
    gamma-butyrolactone 411.74
    1-methoxy-2-propanol 526.43
    pyridine 207.6
    3-pentanone 148.73
    furfural 453.08
    n-dodecane 8.34
    diethylene glycol 307.9
    diisopropyl ether 34.51
    tert-amyl alcohol 255.31
    acetylacetone 222.17
    n-hexadecane 8.83
    acetophenone 126.97
    methyl propionate 240.73
    isopentyl acetate 73.65
    trichloroethylene 387.14
    n-nonanol 80.08
    cyclohexanol 147.52
    benzyl alcohol 141.67
    2-ethylhexanol 68.23
    isooctanol 58.24
    dipropyl ether 59.44
    1,2-dichlorobenzene 88.64
    ethyl lactate 109.87
    propylene carbonate 230.95
    n-methylformamide 689.14
    2-pentanol 156.52
    n-pentane 21.01
    1-propoxy-2-propanol 186.44
    1-methoxy-2-propyl acetate 113.32
    2-(2-methoxypropoxy) propanol 143.16
    mesitylene 28.0
    ε-caprolactone 219.98
    p-cymene 29.6
    epichlorohydrin 354.51
    1,1,1-trichloroethane 225.72
    2-aminoethanol 422.43
    morpholine-4-carbaldehyde 540.49
    sulfolane 377.19
    2,2,4-trimethylpentane 11.87
    2-methyltetrahydrofuran 247.56
    n-hexyl acetate 121.52
    isooctane 7.2
    2-(2-butoxyethoxy)ethanol 173.5
    sec-butyl acetate 62.96
    tert-butyl acetate 100.55
    decalin 13.3
    glycerin 489.31
    diglyme 291.54
    acrylic acid 322.88
    isopropyl myristate 46.9
    n-butyric acid 312.35
    acetyl acetate 128.61
    di(2-ethylhexyl) phthalate 54.23
    ethyl propionate 108.69
    nitromethane 672.73
    1,2-diethoxyethane 97.34
    benzonitrile 143.38
    trioctyl phosphate 40.13
    1-bromopropane 149.68
    gamma-valerolactone 499.9
    n-decanol 56.06
    triethyl phosphate 51.5
    4-methyl-2-pentanol 82.33
    propionitrile 275.89
    vinylene carbonate 230.52
    1,1,2-trichlorotrifluoroethane 397.35
    DMS 113.96
    cumene 38.28
    2-octanol 58.66
    2-hexanone 114.14
    octyl acetate 63.05
    limonene 38.65
    1,2-dimethoxyethane 429.77
    ethyl orthosilicate 48.86
    tributyl phosphate 49.33
    diacetone alcohol 203.79
    N,N-dimethylaniline 102.3
    acrylonitrile 382.3
    aniline 126.28
    1,3-propanediol 464.64
    bromobenzene 70.82
    dibromomethane 274.34
    1,1,2,2-tetrachloroethane 350.13
    2-methyl-cyclohexyl acetate 60.5
    tetrabutyl urea 74.06
    diisobutyl methanol 42.08
    2-phenylethanol 105.85
    styrene 54.3
    dioctyl adipate 69.53
    dimethyl sulfate 227.89
    ethyl butyrate 70.17
    methyl lactate 232.11
    butyl lactate 93.3
    diethyl carbonate 58.56
    propanediol butyl ether 200.47
    triethyl orthoformate 55.32
    p-tert-butyltoluene 31.03
    methyl 4-tert-butylbenzoate 112.92
    morpholine 378.17
    tert-butylamine 201.92
    n-dodecanol 41.37
    dimethoxymethane 356.88
    ethylene carbonate 175.91
    cyrene 140.85
    2-ethoxyethyl acetate 103.57
    2-ethylhexyl acetate 54.38
    1,2,4-trichlorobenzene 117.72
    4-methylpyridine 239.97
    dibutyl ether 68.45
    2,6-dimethyl-4-heptanol 42.08
    DEF 276.46
    dimethyl isosorbide 174.49
    tetrachloroethylene 223.68
    eugenol 130.9
    triacetin 132.84
    span 80 121.94
    1,4-butanediol 174.11
    1,1-dichloroethane 307.28
    2-methyl-1-pentanol 109.95
    methyl formate 492.62
    2-methyl-1-butanol 191.9
    n-decane 13.96
    butyronitrile 233.84
    3,7-dimethyl-1-octanol 79.53
    1-chlorooctane 49.91
    1-chlorotetradecane 19.48
    n-nonane 14.39
    undecane 10.31
    tert-butylcyclohexane 16.52
    cyclooctane 5.77
    cyclopentanol 227.03
    tetrahydropyran 184.04
    tert-amyl methyl ether 129.86
    2,5,8-trioxanonane 199.82
    1-hexene 70.5
    2-isopropoxyethanol 176.94
    2,2,2-trifluoroethanol 222.34
    methyl butyrate 157.91

    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