Acetylacetone

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  • Identifiers

    CAS number
    123-54-6

    Molecular formula
    C5H8O2

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fruity 64.65%
    Sweet 59.45%
    Caramellic 57.51%
    Burnt 47.61%
    Pungent 46.52%
    Green 44.1%
    Ethereal 44.09%
    Ketonic 42.42%
    Herbal 39.42%
    Buttery 39.41%

    Scent© AI

    Odor threshold

    • 0.010 ppm

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.84 (neutral)

    Molecular weight
    100.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -10.3 °F (USCG, 1999)
    • -23 °C
    • -10.3 °F

    Boiling point

    • 284.7 °F at 760 mmHg (USCG, 1999)
    • 138 °C
    • 136.00 to 138.00 °C. @ 760.00 mm Hg
    • 140 °C
    • 284.7 °F

    Flash point est.
    42.74 ˚C

    Flash point expt.

    • 93 °F (USCG, 1999)
    • 38 °C (100 °F) - closed cup
    • 105 °F - open cup
    • 93 °F (34 °C) (Closed cup)
    • 34 °C c.c.
    • 93 °F

    Solubility expt.

    • In water, 166,000 mg/L at 20 °C
    • One part dissolves in about 8 parts water
    • Fairly soluble in neutral water
    • Miscible with alcohol, ether, chloroform, benzene, acetone, glacial acetic acid
    • For more Solubility (Complete) data for Acetyl acetone (7 total), please visit the HSDB record page.
    • 166 mg/mL at 20 °C
    • Solubility in water, g/100ml: 16

  • Synonyms

    • Acetylacetone
    • 2,4-Pentanedione
    • Pentane-2,4-dione
    • 123-54-6
    • Acetoacetone
    • ACAC
    • 2,4-Dioxopentane
    • Diacetylmethane
    • 2,4-Pentadione
    • ACETYL ACETONE
    • Pentanedione
    • Pentan-2,4-dione
    • Pentanedione-2,4
    • Acetyl 2-propanone
    • Acetone, acetyl-
    • Hacac
    • 2-Propanone, acetyl-
    • 2,4-Pentandione
    • NSC 5575
    • acetylaceton
    • CCRIS 3466
    • acetyl-acetone
    • HSDB 2064
    • EINECS 204-634-0
    • 4-Hydroxy-3-penten-2-one
    • UNII-46R950BP4J
    • BRN 0741937
    • CH3-CO-CH2-CO-CH3
    • DTXSID4021979
    • CHEBI:14750
    • AI3-02266
    • 46R950BP4J
    • ACETYLACETONE ENOL
    • CH3COCH2COCH3
    • NSC-5575
    • MFCD00008787
    • DTXCID601979
    • EC 204-634-0
    • 4-01-00-03662 (Beilstein Handbook Reference)
    • 14024-62-5
    • UN2310
    • Acetylaceetone
    • 81235-32-7
    • pentane-2
    • pentan-2
    • acetylacetone (2,4-pentanedione)
    • 2,4 pentanedione
    • 2.4-pentanedione
    • pentane2,4-dione
    • Acetyl-2-Propanone
    • Acetyl-2-propaneone
    • 2,4-pentane-dione
    • ACETYLACETONE [MI]
    • 1-methylbutane-1,3-dione
    • SCHEMBL1608
    • NCIOpen2_000702
    • Pentane-2,4-dione [UN2310] [Flammable liquid]
    • ACETYL ACETONE [HSDB]
    • CHEMBL191625
    • WLN: 1V1V1
    • Acetylacetone;Pentane-2,4-dione
    • BDBM22766
    • NSC5575
    • Acetylacetone, analytical standard
    • BCP31333
    • STR00020
    • Tox21_200414
    • LMFA12000075
    • AKOS000118994
    • FP35056
    • UN 2310
    • Acetylacetone, ReagentPlus(R), >=99%
    • NCGC00248599-01
    • NCGC00257968-01
    • BP-30252
    • CAS-123-54-6
    • PD193123
    • Acetylacetone, JIS special grade, >=99%
    • DB-020012
    • DB-318551
    • DS-002710
    • NS00007112
    • P0052
    • EN300-19143
    • Q413447
    • Pentane-2,4-dione [UN2310] [Flammable liquid]
    • F1908-0168
    • InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H
    • Acetylacetone, produced by Wacker Chemie AG, Burghausen, Germany, >=99.5% (GC)

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 562.94
    methanol 799.8
    isopropanol 455.95
    water 246.99
    ethyl acetate 444.6
    n-propanol 424.39
    acetone 729.43
    n-butanol 324.78
    acetonitrile 625.06
    DMF 963.12
    toluene 140.9
    isobutanol 310.88
    1,4-dioxane 680.47
    methyl acetate 561.01
    THF 948.33
    2-butanone 422.37
    n-pentanol 202.99
    sec-butanol 364.96
    n-hexane 108.88
    ethylene glycol 361.79
    NMP 1073.65
    cyclohexane 118.38
    DMSO 457.67
    n-butyl acetate 146.96
    n-octanol 166.15
    chloroform 611.27
    n-propyl acetate 199.26
    acetic acid 1201.09
    dichloromethane 481.95
    cyclohexanone 445.14
    propylene glycol 370.02
    isopropyl acetate 230.05
    DMAc 920.04
    2-ethoxyethanol 358.33
    isopentanol 223.6
    n-heptane 55.84
    ethyl formate 333.84
    1,2-dichloroethane 288.02
    n-hexanol 221.12
    2-methoxyethanol 743.95
    isobutyl acetate 116.89
    tetrachloromethane 137.84
    n-pentyl acetate 119.4
    transcutol 671.64
    n-heptanol 92.1
    ethylbenzene 83.48
    MIBK 171.98
    2-propoxyethanol 406.89
    tert-butanol 528.13
    MTBE 294.32
    2-butoxyethanol 165.19
    propionic acid 583.79
    o-xylene 125.21
    formic acid 629.89
    diethyl ether 397.22
    m-xylene 119.83
    p-xylene 116.85
    chlorobenzene 149.33
    dimethyl carbonate 234.41
    n-octane 24.31
    formamide 497.55
    cyclopentanone 609.32
    2-pentanone 321.08
    anisole 186.11
    cyclopentyl methyl ether 436.65
    gamma-butyrolactone 838.34
    1-methoxy-2-propanol 529.78
    pyridine 319.12
    3-pentanone 294.94
    furfural 581.6
    n-dodecane 24.25
    diethylene glycol 404.76
    diisopropyl ether 118.56
    tert-amyl alcohol 358.61
    acetylacetone 396.01
    n-hexadecane 25.2
    acetophenone 173.83
    methyl propionate 412.19
    isopentyl acetate 116.83
    trichloroethylene 459.02
    n-nonanol 145.56
    cyclohexanol 341.34
    benzyl alcohol 149.13
    2-ethylhexanol 115.14
    isooctanol 71.78
    dipropyl ether 167.15
    1,2-dichlorobenzene 140.12
    ethyl lactate 152.48
    propylene carbonate 419.62
    n-methylformamide 619.32
    2-pentanol 241.64
    n-pentane 101.0
    1-propoxy-2-propanol 245.0
    1-methoxy-2-propyl acetate 222.74
    2-(2-methoxypropoxy) propanol 239.55
    mesitylene 76.68
    ε-caprolactone 461.5
    p-cymene 53.87
    epichlorohydrin 548.91
    1,1,1-trichloroethane 348.96
    2-aminoethanol 432.9
    morpholine-4-carbaldehyde 839.93
    sulfolane 641.33
    2,2,4-trimethylpentane 42.38
    2-methyltetrahydrofuran 609.56
    n-hexyl acetate 240.4
    isooctane 28.08
    2-(2-butoxyethoxy)ethanol 288.74
    sec-butyl acetate 134.31
    tert-butyl acetate 224.33
    decalin 50.52
    glycerin 509.55
    diglyme 426.34
    acrylic acid 557.55
    isopropyl myristate 103.95
    n-butyric acid 452.78
    acetyl acetate 331.71
    di(2-ethylhexyl) phthalate 96.17
    ethyl propionate 238.24
    nitromethane 1269.84
    1,2-diethoxyethane 192.35
    benzonitrile 179.72
    trioctyl phosphate 75.32
    1-bromopropane 214.9
    gamma-valerolactone 715.92
    n-decanol 107.87
    triethyl phosphate 89.14
    4-methyl-2-pentanol 120.32
    propionitrile 340.22
    vinylene carbonate 369.95
    1,1,2-trichlorotrifluoroethane 467.33
    DMS 245.3
    cumene 66.51
    2-octanol 80.48
    2-hexanone 188.66
    octyl acetate 141.1
    limonene 88.22
    1,2-dimethoxyethane 510.44
    ethyl orthosilicate 84.45
    tributyl phosphate 92.77
    diacetone alcohol 274.54
    N,N-dimethylaniline 147.83
    acrylonitrile 387.78
    aniline 205.06
    1,3-propanediol 414.82
    bromobenzene 121.81
    dibromomethane 337.96
    1,1,2,2-tetrachloroethane 383.48
    2-methyl-cyclohexyl acetate 128.51
    tetrabutyl urea 126.59
    diisobutyl methanol 69.66
    2-phenylethanol 133.97
    styrene 96.1
    dioctyl adipate 155.42
    dimethyl sulfate 313.41
    ethyl butyrate 143.78
    methyl lactate 276.94
    butyl lactate 111.66
    diethyl carbonate 110.61
    propanediol butyl ether 205.42
    triethyl orthoformate 107.6
    p-tert-butyltoluene 56.92
    methyl 4-tert-butylbenzoate 193.61
    morpholine 703.59
    tert-butylamine 317.96
    n-dodecanol 84.53
    dimethoxymethane 528.32
    ethylene carbonate 322.08
    cyrene 237.69
    2-ethoxyethyl acetate 179.86
    2-ethylhexyl acetate 96.82
    1,2,4-trichlorobenzene 192.96
    4-methylpyridine 335.49
    dibutyl ether 153.27
    2,6-dimethyl-4-heptanol 69.66
    DEF 407.01
    dimethyl isosorbide 346.79
    tetrachloroethylene 269.34
    eugenol 176.85
    triacetin 267.38
    span 80 216.0
    1,4-butanediol 179.63
    1,1-dichloroethane 376.78
    2-methyl-1-pentanol 153.79
    methyl formate 524.78
    2-methyl-1-butanol 246.96
    n-decane 39.06
    butyronitrile 264.52
    3,7-dimethyl-1-octanol 139.05
    1-chlorooctane 103.8
    1-chlorotetradecane 48.75
    n-nonane 40.59
    undecane 29.88
    tert-butylcyclohexane 53.05
    cyclooctane 43.05
    cyclopentanol 432.27
    tetrahydropyran 525.89
    tert-amyl methyl ether 250.82
    2,5,8-trioxanonane 336.04
    1-hexene 174.19
    2-isopropoxyethanol 233.07
    2,2,2-trifluoroethanol 506.45
    methyl butyrate 263.68

    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 powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.4%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.5%