Propanoic acid, 1-methylpropyl ester

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  • Identifiers

    CAS number
    591-34-4

    Molecular formula
    C7H14O2

    SMILES
    CCC(C)OC(=O)CC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 98.31%
    Sweet 81.2%
    Ethereal 65.92%
    Pineapple 64.53%
    Banana 63.87%
    Apple 61.55%
    Rummy 51.27%
    Tropical 44.47%
    Pear 42.64%
    Ripe 40.72%

     

    Flavor
    Fruity 80.71%
    Sweet 68.35%
    Pineapple 56.46%
    Banana 50.44%
    Ether 45.38%
    Bitter 42.36%
    Fruit 42.35%
    Tropical 41.72%
    Apple 40.96%
    Ethereal 40.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.54 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    131°C

    Flash point

    • 33.64 ˚C est.

  • Synonyms

    • Propanoic acid, 1-methylpropyl ester
    • 591-34-4
    • Propionic acid, sec-butyl ester
    • 1-Methylpropyl propanoate
    • sec-Butyl propionate
    • Sec butyl Propionate
    • RefChem:374591
    • 611-802-0
    • VPSLGSSVPWVZFG-UHFFFAOYSA-N
    • butan-2-yl propanoate
    • methylpropyl propanoate
    • SCHEMBL128581
    • SCHEMBL130715
    • SCHEMBL1001142
    • SCHEMBL1362099
    • SCHEMBL1585397
    • SCHEMBL4436649
    • SCHEMBL27986838
    • DTXSID30871780
    • SBB061103
    • AKOS006292042
    • propionic-2-methyl-1-methylethyl ester
    • NS00126076
    • ST51047169
    • 591-34-4

  • Applications

    Propanoic acid, 1-methylpropyl ester (CAS number: 591-34-4) is used in fragrance and flavor applications as an aroma compound and solvent; in cosmetics and personal care as a fragrance ingredient and solvent; in household cleaning products as a fragrance solvent; in coatings and inks as a solvent and processing aid; and in industrial manufacturing as an intermediate for fragrance and specialty chemicals, with potential use as a plasticizer or processing aid in certain polymer systems. Its deployment is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1992.38
    methanol 2820.62
    isopropanol 1954.88
    water 11.11
    ethyl acetate 1078.62
    n-propanol 1728.49
    acetone 1856.21
    n-butanol 1524.84
    acetonitrile 2004.86
    DMF 2163.77
    toluene 692.02
    isobutanol 1394.78
    1,4-dioxane 1996.53
    methyl acetate 1183.69
    THF 2106.08
    2-butanone 1461.33
    n-pentanol 1274.89
    sec-butanol 1912.16
    n-hexane 506.91
    ethylene glycol 452.98
    NMP 1999.1
    cyclohexane 529.06
    DMSO 1844.01
    n-butyl acetate 1181.93
    n-octanol 1005.11
    chloroform 4852.34
    n-propyl acetate 818.22
    acetic acid 1843.26
    dichloromethane 4415.28
    cyclohexanone 2091.18
    propylene glycol 693.61
    isopropyl acetate 675.25
    DMAc 1877.95
    2-ethoxyethanol 1198.72
    isopentanol 1291.79
    n-heptane 300.38
    ethyl formate 1051.47
    1,2-dichloroethane 1997.44
    n-hexanol 1408.55
    2-methoxyethanol 1775.89
    isobutyl acetate 533.64
    tetrachloromethane 834.93
    n-pentyl acetate 838.3
    transcutol 2205.96
    n-heptanol 731.05
    ethylbenzene 603.55
    MIBK 658.02
    2-propoxyethanol 1427.37
    tert-butanol 2026.4
    MTBE 1447.45
    2-butoxyethanol 900.88
    propionic acid 1366.93
    o-xylene 590.05
    formic acid 575.9
    diethyl ether 1161.72
    m-xylene 487.41
    p-xylene 903.12
    chlorobenzene 1274.42
    dimethyl carbonate 352.92
    n-octane 150.41
    formamide 669.13
    cyclopentanone 1958.55
    2-pentanone 1073.02
    anisole 933.75
    cyclopentyl methyl ether 1029.69
    gamma-butyrolactone 2070.09
    1-methoxy-2-propanol 1284.96
    pyridine 1936.94
    3-pentanone 866.99
    furfural 2027.97
    n-dodecane 141.85
    diethylene glycol 905.37
    diisopropyl ether 399.89
    tert-amyl alcohol 1931.1
    acetylacetone 1055.51
    n-hexadecane 153.51
    acetophenone 927.17
    methyl propionate 823.14
    isopentyl acetate 996.66
    trichloroethylene 3847.94
    n-nonanol 781.45
    cyclohexanol 1456.15
    benzyl alcohol 912.72
    2-ethylhexanol 918.57
    isooctanol 589.07
    dipropyl ether 764.69
    1,2-dichlorobenzene 1192.3
    ethyl lactate 446.85
    propylene carbonate 1332.16
    n-methylformamide 1221.54
    2-pentanol 1126.49
    n-pentane 379.61
    1-propoxy-2-propanol 1063.46
    1-methoxy-2-propyl acetate 743.12
    2-(2-methoxypropoxy) propanol 808.88
    mesitylene 358.34
    ε-caprolactone 1749.57
    p-cymene 438.87
    epichlorohydrin 2158.27
    1,1,1-trichloroethane 2092.0
    2-aminoethanol 873.64
    morpholine-4-carbaldehyde 1829.27
    sulfolane 2365.89
    2,2,4-trimethylpentane 225.4
    2-methyltetrahydrofuran 1902.23
    n-hexyl acetate 1328.06
    isooctane 149.0
    2-(2-butoxyethoxy)ethanol 998.21
    sec-butyl acetate 530.47
    tert-butyl acetate 702.57
    decalin 279.41
    glycerin 721.58
    diglyme 1669.6
    acrylic acid 1186.99
    isopropyl myristate 504.3
    n-butyric acid 1541.15
    acetyl acetate 706.68
    di(2-ethylhexyl) phthalate 466.31
    ethyl propionate 681.87
    nitromethane 2153.91
    1,2-diethoxyethane 979.39
    benzonitrile 1502.0
    trioctyl phosphate 378.44
    1-bromopropane 1626.33
    gamma-valerolactone 2249.23
    n-decanol 557.71
    triethyl phosphate 400.45
    4-methyl-2-pentanol 618.0
    propionitrile 1512.76
    vinylene carbonate 1387.56
    1,1,2-trichlorotrifluoroethane 1578.29
    DMS 725.88
    cumene 466.06
    2-octanol 670.06
    2-hexanone 1010.54
    octyl acetate 662.47
    limonene 648.94
    1,2-dimethoxyethane 2052.91
    ethyl orthosilicate 367.91
    tributyl phosphate 469.58
    diacetone alcohol 799.7
    N,N-dimethylaniline 720.93
    acrylonitrile 1797.72
    aniline 915.09
    1,3-propanediol 1124.38
    bromobenzene 1406.17
    dibromomethane 2922.32
    1,1,2,2-tetrachloroethane 3042.33
    2-methyl-cyclohexyl acetate 674.05
    tetrabutyl urea 574.59
    diisobutyl methanol 443.14
    2-phenylethanol 845.12
    styrene 779.61
    dioctyl adipate 677.39
    dimethyl sulfate 607.57
    ethyl butyrate 790.09
    methyl lactate 510.06
    butyl lactate 677.56
    diethyl carbonate 574.57
    propanediol butyl ether 927.71
    triethyl orthoformate 509.3
    p-tert-butyltoluene 411.08
    methyl 4-tert-butylbenzoate 773.72
    morpholine 2189.04
    tert-butylamine 1468.72
    n-dodecanol 428.39
    dimethoxymethane 1014.49
    ethylene carbonate 1058.76
    cyrene 633.8
    2-ethoxyethyl acetate 791.8
    2-ethylhexyl acetate 776.35
    1,2,4-trichlorobenzene 1315.12
    4-methylpyridine 2045.19
    dibutyl ether 890.33
    2,6-dimethyl-4-heptanol 443.14
    DEF 1416.35
    dimethyl isosorbide 1072.18
    tetrachloroethylene 1981.9
    eugenol 803.25
    triacetin 918.05
    span 80 841.37
    1,4-butanediol 642.94
    1,1-dichloroethane 2392.26
    2-methyl-1-pentanol 1174.41
    methyl formate 945.07
    2-methyl-1-butanol 1344.02
    n-decane 221.34
    butyronitrile 1668.8
    3,7-dimethyl-1-octanol 842.85
    1-chlorooctane 706.94
    1-chlorotetradecane 289.87
    n-nonane 234.42
    undecane 170.81
    tert-butylcyclohexane 290.8
    cyclooctane 158.68
    cyclopentanol 1600.55
    tetrahydropyran 1935.26
    tert-amyl methyl ether 1056.74
    2,5,8-trioxanonane 1129.88
    1-hexene 1188.76
    2-isopropoxyethanol 835.51
    2,2,2-trifluoroethanol 474.6
    methyl butyrate 1111.55

    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