Methyl butyrate

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  • Identifiers

    CAS number
    623-42-7

    Molecular formula
    C5H10O2

    SMILES
    CCCC(=O)OC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 723.5
    • Carbowax: 988.57

  • Odor profile

    Fruity 97.11%
    Sweet 84.56%
    Ethereal 83.48%
    Pineapple 67.79%
    Rummy 66.74%
    Banana 63.02%
    Apple 61.68%
    Winey 50.47%
    Pear 45.0%
    Pungent 43.99%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    Molecular weight
    102.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -139 °F (NTP, 1992)
    • -85.8 °C
    • -95 °C

    Boiling point

    • 216 °F at 760 mmHg (NTP, 1992)
    • 102.8 °C @ 760 mm Hg
    • 102.00 to 103.00 °C. @ 760.00 mm Hg

    Flash point est.
    12.1 ˚C

    Flash point expt.

    • 57 °F (NTP, 1992)
    • 57 °F (14 °C) (CLOSED CUP)

    Solubility expt.

    • 10 to 50 mg/mL at 72 °F (NTP, 1992)
    • Miscible in ethanol, ethyl ether; slightly soluble in carbon tetrachloride
    • In water, 1.5X10+4 mg/l @ 25 °C
    • 15 mg/mL at 25 °C
    • miscible with alcohol, ether; soluble 1 ml in 60 ml water

  • Synonyms

    • Methyl butyrate
    • 623-42-7
    • Methyl butanoate
    • Butanoic acid, methyl ester
    • METHYL N-BUTYRATE
    • Butyric acid, methyl ester
    • Methyl n-butanoate
    • Methyl-n-butyrate
    • FEMA No. 2693
    • Butyric acid methyl ester
    • Methyl butyrate (natural)
    • n-Butyric acid methyl ester
    • NSC 9380
    • HSDB 5721
    • Butanoic acid methyl ester
    • EINECS 210-792-1
    • UNII-CGX598508O
    • BRN 1740743
    • DTXSID5047083
    • AI3-06009
    • CGX598508O
    • NSC-9380
    • MFCD00009391
    • Methyl ester of butanoic acid
    • DTXCID3027083
    • CHEBI:88806
    • 4-02-00-00786 (Beilstein Handbook Reference)
    • WE(1:0/4:0)
    • BUTYRIC ACID METHYLESTER
    • UN1237
    • Methyl butyrate, 99%
    • methanol I ethyl acetate
    • methanol - ethyl acetate
    • methyl 3-methylpropionate
    • Butyric acid-methyl ester
    • METHYL-N-BUTANOATE
    • n-C3H7COOCH3
    • C04 FAME
    • SCHEMBL13685
    • METHYL BUTYRATE [MI]
    • WLN: 3VO1
    • CHEMBL15859
    • METHYL BUTYRATE [FCC]
    • METHYL BUTYRATE [FHFI]
    • Methyl butyrate, >=98%, FG
    • METHYL N-BUTYRATE [HSDB]
    • NSC9380
    • AAA62342
    • Methyl butyrate, analytical standard
    • Tox21_301821
    • LMFA07010528
    • N-BUTYRIC ACID, METHYL ESTER
    • AKOS008907317
    • MSK1802-1000H
    • UN 1237
    • Methyl butyrate, natural, >=98%, FG
    • NCGC00256040-01
    • CAS-623-42-7
    • LS-13072
    • DB-054136
    • B0763
    • NS00012861
    • EN300-70279
    • Methyl butyrate Solution in Hexane, 1000ug/mL
    • n-Butyric acid methyl ester [standard material]
    • Methyl butyrate [UN1237] [Flammable liquid]
    • Q420701
    • 5ADC8486-F8C0-4A7A-ACD5-2234D52DE6E0
    • Methyl butyrate, certified reference material, TraceCERT(R)
    • InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H
    • 210-792-1

  • Applications

    The applications of Methyl butyrate (methyl butanoate, CAS 623-42-7) range from imparting fresh pineapple-, apple- and banana-like flavours to confectionery, beverages, ice cream and fermented dairy products, through acting as a fragrance modifier in perfumes, personal-care items, tobacco and deodorants; furthermore, this volatile ester is used as a selective solvent in coatings, printing inks and cleaners, a gas-chromatography calibration standard, an odorant for insect attraction in agricultural studies, an intermediate in the synthesis of pharmaceuticals, plastic additives and surfactants, and is also investigated as a biodiesel precursor for its clean combustion and bio-based origin.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1935.18
    methanol 2695.36
    isopropanol 1646.58
    water 24.42
    ethyl acetate 867.13
    n-propanol 1474.65
    acetone 1775.05
    n-butanol 1149.4
    acetonitrile 2223.61
    DMF 1939.22
    toluene 300.53
    isobutanol 1055.87
    1,4-dioxane 1586.92
    methyl acetate 1074.65
    THF 1679.41
    2-butanone 1237.02
    n-pentanol 850.72
    sec-butanol 1398.22
    n-hexane 171.13
    ethylene glycol 536.75
    NMP 1869.71
    cyclohexane 162.23
    DMSO 1820.42
    n-butyl acetate 560.65
    n-octanol 478.23
    chloroform 2916.41
    n-propyl acetate 579.29
    acetic acid 3190.02
    dichloromethane 2650.55
    cyclohexanone 1413.69
    propylene glycol 711.66
    isopropyl acetate 495.92
    DMAc 1325.37
    2-ethoxyethanol 1026.75
    isopentanol 854.15
    n-heptane 69.56
    ethyl formate 773.35
    1,2-dichloroethane 1338.02
    n-hexanol 644.59
    2-methoxyethanol 1660.25
    isobutyl acetate 352.44
    tetrachloromethane 460.81
    n-pentyl acetate 485.89
    transcutol 1836.08
    n-heptanol 351.67
    ethylbenzene 230.83
    MIBK 475.05
    2-propoxyethanol 895.53
    tert-butanol 1673.87
    MTBE 901.9
    2-butoxyethanol 547.57
    propionic acid 1690.93
    o-xylene 256.57
    formic acid 1021.51
    diethyl ether 824.18
    m-xylene 234.72
    p-xylene 358.71
    chlorobenzene 713.99
    dimethyl carbonate 246.23
    n-octane 43.95
    formamide 993.13
    cyclopentanone 1721.21
    2-pentanone 845.41
    anisole 495.3
    cyclopentyl methyl ether 721.19
    gamma-butyrolactone 1960.03
    1-methoxy-2-propanol 1149.68
    pyridine 1228.11
    3-pentanone 620.08
    furfural 1671.77
    n-dodecane 40.32
    diethylene glycol 707.22
    diisopropyl ether 227.67
    tert-amyl alcohol 1351.64
    acetylacetone 828.91
    n-hexadecane 44.68
    acetophenone 526.18
    methyl propionate 677.17
    isopentyl acetate 460.66
    trichloroethylene 2713.97
    n-nonanol 368.68
    cyclohexanol 906.49
    benzyl alcohol 518.55
    2-ethylhexanol 361.34
    isooctanol 289.71
    dipropyl ether 298.12
    1,2-dichlorobenzene 658.13
    ethyl lactate 330.24
    propylene carbonate 992.37
    n-methylformamide 1348.16
    2-pentanol 812.02
    n-pentane 139.88
    1-propoxy-2-propanol 601.44
    1-methoxy-2-propyl acetate 412.64
    2-(2-methoxypropoxy) propanol 471.95
    mesitylene 162.58
    ε-caprolactone 1207.07
    p-cymene 156.79
    epichlorohydrin 1660.99
    1,1,1-trichloroethane 1361.79
    2-aminoethanol 975.69
    morpholine-4-carbaldehyde 1442.18
    sulfolane 2272.51
    2,2,4-trimethylpentane 95.94
    2-methyltetrahydrofuran 1485.0
    n-hexyl acetate 776.72
    isooctane 57.71
    2-(2-butoxyethoxy)ethanol 650.43
    sec-butyl acetate 363.5
    tert-butyl acetate 559.11
    decalin 94.84
    glycerin 820.8
    diglyme 1049.37
    acrylic acid 1569.69
    isopropyl myristate 224.09
    n-butyric acid 1535.9
    acetyl acetate 560.35
    di(2-ethylhexyl) phthalate 242.72
    ethyl propionate 483.78
    nitromethane 3040.03
    1,2-diethoxyethane 560.75
    benzonitrile 885.49
    trioctyl phosphate 184.71
    1-bromopropane 884.83
    gamma-valerolactone 1790.75
    n-decanol 252.19
    triethyl phosphate 195.01
    4-methyl-2-pentanol 378.05
    propionitrile 1278.75
    vinylene carbonate 998.63
    1,1,2-trichlorotrifluoroethane 1356.92
    DMS 440.08
    cumene 193.9
    2-octanol 312.34
    2-hexanone 649.51
    octyl acetate 330.85
    limonene 234.15
    1,2-dimethoxyethane 1240.3
    ethyl orthosilicate 181.43
    tributyl phosphate 244.12
    diacetone alcohol 673.71
    N,N-dimethylaniline 365.04
    acrylonitrile 1660.43
    aniline 579.77
    1,3-propanediol 1161.24
    bromobenzene 682.02
    dibromomethane 1650.29
    1,1,2,2-tetrachloroethane 2039.67
    2-methyl-cyclohexyl acetate 325.43
    tetrabutyl urea 290.86
    diisobutyl methanol 197.86
    2-phenylethanol 398.08
    styrene 308.17
    dioctyl adipate 335.74
    dimethyl sulfate 466.3
    ethyl butyrate 391.67
    methyl lactate 439.92
    butyl lactate 391.06
    diethyl carbonate 266.79
    propanediol butyl ether 650.79
    triethyl orthoformate 243.65
    p-tert-butyltoluene 151.62
    methyl 4-tert-butylbenzoate 427.49
    morpholine 1759.02
    tert-butylamine 987.92
    n-dodecanol 182.1
    dimethoxymethane 699.66
    ethylene carbonate 765.91
    cyrene 451.53
    2-ethoxyethyl acetate 495.4
    2-ethylhexyl acetate 344.1
    1,2,4-trichlorobenzene 790.35
    4-methylpyridine 1222.49
    dibutyl ether 394.37
    2,6-dimethyl-4-heptanol 197.86
    DEF 999.91
    dimethyl isosorbide 637.17
    tetrachloroethylene 1319.54
    eugenol 468.1
    triacetin 547.41
    span 80 487.93
    1,4-butanediol 552.06
    1,1-dichloroethane 1625.77
    2-methyl-1-pentanol 710.61
    methyl formate 929.64
    2-methyl-1-butanol 903.37
    n-decane 67.08
    butyronitrile 1223.74
    3,7-dimethyl-1-octanol 377.65
    1-chlorooctane 271.05
    1-chlorotetradecane 100.34
    n-nonane 70.52
    undecane 49.84
    tert-butylcyclohexane 109.93
    cyclooctane 49.47
    cyclopentanol 1240.52
    tetrahydropyran 1336.39
    tert-amyl methyl ether 617.93
    2,5,8-trioxanonane 667.28
    1-hexene 513.52
    2-isopropoxyethanol 653.45
    2,2,2-trifluoroethanol 777.68
    methyl butyrate 733.68

    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
Myrtle berry (Italy) 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.05%
Eucalyptus viminalis (Uruguay) Eucalyptus viminalis Labill., fam. Myrtaceae 0.5%
Eucalyptus botryoides (Uruguay) Eucalyptus botryoides Sm., fam. Myrtaceae 0.8%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 0.03%
Michelia alba flower headspace (China) Michelia alba DC., fam. Magnoliaceae 9.71%
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 0.12%
Averrhoa bilimbi fruit (Malaysia) Averrhoa bilimbi L., fam. Oxalidaceae 0.2%
Cyphomandra betacea fruit Cyphomandra betacea Sendtn., fam. Solanaceae (tree tomato, tamarillo) 12.0%
Guava fruit headspace (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.1%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.05%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.61%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.01%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 0.2%