Methyl acetoacetate

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  • Identifiers

    CAS number
    105-45-3

    Molecular formula
    C5H8O3

    SMILES
    CC(=O)CC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fruity 92.28%
    Green 71.88%
    Apple 62.78%
    Ethereal 55.08%
    Winey 54.49%
    Caramellic 47.18%
    Sweet 46.8%
    Rummy 46.19%
    Fresh 41.44%
    Fermented 37.57%

    Scent© AI

  • Properties

    XLogP3-AA
    0.0

    Molecular weight
    116.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -112 °F (USCG, 1999)
    • -80 °C
    • -27 °C

    Boiling point

    • 336 to 338 °F at 760 mmHg (USCG, 1999)
    • 171.7 °C
    • 169.00 °C. @ 760.00 mm Hg

    Flash point est.
    56.15 ˚C

    Flash point expt.

    • 158 °F (USCG, 1999)
    • 170 °F (77 °C) (open cup)
    • 77 °C c.c.

    Solubility expt.

    • Soluble in 2 parts water; miscible with alcohol and ether
    • SOLUBILITY IN WATER: 38 G/100 ML
    • 500.0 mg/mL
    • Solubility in water, g/100ml: 50

  • Synonyms

    • METHYL ACETOACETATE
    • Methyl 3-oxobutanoate
    • 105-45-3
    • Methylacetoacetate
    • Acetoacetic acid methyl ester
    • Methyl acetylacetate
    • Methyl 3-oxobutyrate
    • Butanoic acid, 3-oxo-, methyl ester
    • Methyl acetylacetonate
    • 3-Oxobutanoic acid methyl ester
    • Acetoacetic methyl ester
    • Acetoacetic acid, methyl ester
    • 1-Methoxybutane-1,3-dione
    • Methylacetoacetic acid
    • Methylester kyseliny acetoctove
    • CCRIS 2302
    • HSDB 1083
    • EINECS 203-299-8
    • CW4I82QAX1
    • Methylester kyseliny acetoctove [Czech]
    • DTXSID9026716
    • AI3-06000
    • 3-oxo-Butanoic acid methyl ester
    • MFCD00008784
    • Acetoacetic acid-methyl ester
    • DTXCID706716
    • 3-Oxobutyric Acid Methyl Ester
    • 3-oxo-butyric acid methyl ester
    • CHEMBL3186053
    • METHYL ACETOACETATE [MI]
    • EC 203-299-8
    • METHYL ACETOACETATE [HSDB]
    • UNII-CW4I82QAX1
    • methyl acetoactate
    • methylaceto acetate
    • Methyl 3oxobutyrate
    • methyl aceto acetate
    • Methyl 3oxobutanoate
    • MeCOCH2COOMe
    • methyl-3-oxobutanoate
    • methyl 3-oxo-butyrate
    • 1Methoxybutane1,3dione
    • Acetoacetate methyl ester
    • Methyl 3-oxobutanoic acid
    • SCHEMBL1162
    • Methyl acetoacetate, >=99%
    • METHYL-3-OXO-BUTYRATE
    • 3Oxobutanoic acid methyl ester
    • aceto-acetic acid methyl ester
    • methyl 3-oxidanylidenebutanoate
    • Methyl acetylacetate (Standard)
    • HY-Y1298R
    • 3-oxobutanoic acid, methyl ester
    • CHEBI:166454
    • Butanoic acid, 3oxo, methyl ester
    • HY-Y1298
    • Tox21_200162
    • BBL011420
    • BDBM50502126
    • s3091
    • STL146527
    • AKOS000118978
    • Methyl acetoacetate, analytical standard
    • NCGC00248545-01
    • NCGC00257716-01
    • CAS-105-45-3
    • BUTANOIC ACID, 3-OXO-METHYL ESTER
    • Methyl acetoacetate, ReagentPlus(R), 99%
    • A0650
    • CS-0017265
    • NS00004928
    • EN300-19130
    • D70329
    • A801244
    • BUTANOIC ACID, 3-OXO-METHYL ESTER (9CI)
    • Methyl acetoacetate, Lonza quality, >=99% (GC)
    • Methyl acetoacetate, Vetec(TM) reagent grade, 98%
    • Q63395658
    • F0001-0105
    • Z104472888
    • Methyl acetoacetate, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (GC)
    • 203-299-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 376.36
    methanol 684.26
    isopropanol 353.8
    water 227.36
    ethyl acetate 177.67
    n-propanol 238.27
    acetone 523.02
    n-butanol 178.4
    acetonitrile 357.05
    DMF 1393.08
    toluene 33.73
    isobutanol 182.48
    1,4-dioxane 315.67
    methyl acetate 297.04
    THF 408.74
    2-butanone 235.88
    n-pentanol 92.16
    sec-butanol 215.2
    n-hexane 11.58
    ethylene glycol 380.27
    NMP 733.87
    cyclohexane 8.58
    DMSO 709.27
    n-butyl acetate 42.68
    n-octanol 62.0
    chloroform 253.11
    n-propyl acetate 65.27
    acetic acid 405.79
    dichloromethane 229.61
    cyclohexanone 201.0
    propylene glycol 443.76
    isopropyl acetate 91.46
    DMAc 1088.99
    2-ethoxyethanol 269.87
    isopentanol 124.18
    n-heptane 5.84
    ethyl formate 207.22
    1,2-dichloroethane 129.07
    n-hexanol 72.28
    2-methoxyethanol 762.09
    isobutyl acetate 42.42
    tetrachloromethane 37.74
    n-pentyl acetate 37.55
    transcutol 286.56
    n-heptanol 37.26
    ethylbenzene 27.83
    MIBK 100.15
    2-propoxyethanol 202.24
    tert-butanol 347.28
    MTBE 142.61
    2-butoxyethanol 92.32
    propionic acid 264.92
    o-xylene 39.5
    formic acid 382.2
    diethyl ether 110.88
    m-xylene 36.11
    p-xylene 37.49
    chlorobenzene 51.41
    dimethyl carbonate 144.03
    n-octane 3.53
    formamide 372.79
    cyclopentanone 331.3
    2-pentanone 175.42
    anisole 106.8
    cyclopentyl methyl ether 140.66
    gamma-butyrolactone 396.17
    1-methoxy-2-propanol 534.56
    pyridine 136.35
    3-pentanone 123.68
    furfural 368.33
    n-dodecane 4.73
    diethylene glycol 285.93
    diisopropyl ether 28.45
    tert-amyl alcohol 228.9
    acetylacetone 244.35
    n-hexadecane 4.98
    acetophenone 102.26
    methyl propionate 221.57
    isopentyl acetate 41.66
    trichloroethylene 247.56
    n-nonanol 50.81
    cyclohexanol 135.9
    benzyl alcohol 100.3
    2-ethylhexanol 39.93
    isooctanol 32.88
    dipropyl ether 35.41
    1,2-dichlorobenzene 62.97
    ethyl lactate 93.79
    propylene carbonate 192.62
    n-methylformamide 580.2
    2-pentanol 111.59
    n-pentane 11.11
    1-propoxy-2-propanol 118.52
    1-methoxy-2-propyl acetate 89.17
    2-(2-methoxypropoxy) propanol 134.49
    mesitylene 25.03
    ε-caprolactone 178.01
    p-cymene 18.52
    epichlorohydrin 321.08
    1,1,1-trichloroethane 137.68
    2-aminoethanol 396.41
    morpholine-4-carbaldehyde 588.43
    sulfolane 437.93
    2,2,4-trimethylpentane 8.07
    2-methyltetrahydrofuran 222.33
    n-hexyl acetate 74.86
    isooctane 5.96
    2-(2-butoxyethoxy)ethanol 138.45
    sec-butyl acetate 46.29
    tert-butyl acetate 94.19
    decalin 9.34
    glycerin 603.47
    diglyme 233.86
    acrylic acid 280.77
    isopropyl myristate 31.77
    n-butyric acid 207.31
    acetyl acetate 114.0
    di(2-ethylhexyl) phthalate 42.05
    ethyl propionate 89.6
    nitromethane 794.54
    1,2-diethoxyethane 55.97
    benzonitrile 92.84
    trioctyl phosphate 30.86
    1-bromopropane 68.02
    gamma-valerolactone 441.93
    n-decanol 37.35
    triethyl phosphate 38.73
    4-methyl-2-pentanol 64.93
    propionitrile 163.86
    vinylene carbonate 177.22
    1,1,2-trichlorotrifluoroethane 381.33
    DMS 87.19
    cumene 25.44
    2-octanol 32.34
    2-hexanone 77.38
    octyl acetate 43.75
    limonene 25.18
    1,2-dimethoxyethane 382.85
    ethyl orthosilicate 34.02
    tributyl phosphate 34.73
    diacetone alcohol 205.7
    N,N-dimethylaniline 92.46
    acrylonitrile 253.33
    aniline 92.29
    1,3-propanediol 394.7
    bromobenzene 40.03
    dibromomethane 124.39
    1,1,2,2-tetrachloroethane 223.73
    2-methyl-cyclohexyl acetate 43.58
    tetrabutyl urea 58.3
    diisobutyl methanol 27.0
    2-phenylethanol 68.18
    styrene 31.36
    dioctyl adipate 50.33
    dimethyl sulfate 294.47
    ethyl butyrate 45.44
    methyl lactate 244.33
    butyl lactate 55.15
    diethyl carbonate 38.75
    propanediol butyl ether 137.88
    triethyl orthoformate 37.59
    p-tert-butyltoluene 19.95
    methyl 4-tert-butylbenzoate 100.88
    morpholine 397.37
    tert-butylamine 151.17
    n-dodecanol 28.6
    dimethoxymethane 446.34
    ethylene carbonate 129.98
    cyrene 159.34
    2-ethoxyethyl acetate 60.02
    2-ethylhexyl acetate 30.77
    1,2,4-trichlorobenzene 85.55
    4-methylpyridine 174.11
    dibutyl ether 38.0
    2,6-dimethyl-4-heptanol 27.0
    DEF 279.45
    dimethyl isosorbide 157.66
    tetrachloroethylene 124.76
    eugenol 107.38
    triacetin 102.81
    span 80 100.04
    1,4-butanediol 145.09
    1,1-dichloroethane 165.48
    2-methyl-1-pentanol 76.0
    methyl formate 458.34
    2-methyl-1-butanol 130.75
    n-decane 6.88
    butyronitrile 141.97
    3,7-dimethyl-1-octanol 53.19
    1-chlorooctane 27.06
    1-chlorotetradecane 12.95
    n-nonane 6.54
    undecane 5.52
    tert-butylcyclohexane 10.92
    cyclooctane 3.95
    cyclopentanol 202.96
    tetrahydropyran 161.29
    tert-amyl methyl ether 109.37
    2,5,8-trioxanonane 178.56
    1-hexene 33.53
    2-isopropoxyethanol 146.5
    2,2,2-trifluoroethanol 237.71
    methyl butyrate 121.73

    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