Propyl isovalerate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    557-00-6

    Molecular formula
    C8H16O2

    SMILES
    CCCOC(=O)CC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1144.0

  • Odor profile

    Fruity 98.44%
    Apple 77.71%
    Sweet 76.33%
    Pineapple 74.1%
    Banana 68.04%
    Ethereal 57.68%
    Green 51.91%
    Ripe 49.78%
    Tropical 45.92%
    Pear 45.47%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.56 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 156.00 to 157.00 °C. @ 760.00 mm Hg

    Flash point est.
    42.95 ˚C

    Solubility expt.

    • soluble in organic solvents, alcohol; insoluble in water

  • Synonyms

    • PROPYL ISOVALERATE
    • Propyl 3-methylbutanoate
    • 557-00-6
    • Butanoic acid, 3-methyl-, propyl ester
    • Propyl isopentanoate
    • Isovaleric acid, propyl ester
    • Propyl 3-methylbutyrate
    • Propyl isovalerianate
    • FEMA No. 2960
    • Propyl isovalerate (natural)
    • EINECS 209-148-2
    • n-Propyl iso-valerate
    • UNII-802KM69CKR
    • BRN 1747146
    • 802KM69CKR
    • AI3-33613
    • 3-Methylbutanoic acid, propyl ester
    • FEMA 2960
    • PROPYL ISOVALERATE [FHFI]
    • DTXSID70204230
    • Butanoic acid, 3-methyl-, propyl ester (9CI)
    • n-Propyl methylbutyrate
    • Propyl 3-methylbutanoate #
    • Propyl 3-methylbutanoic acid
    • SCHEMBL133737
    • CHEBI:89725
    • 3-methylbutyric acid propyl ester
    • DTXCID70126721
    • 3-methylbutanoic acid propyl ester
    • LMFA07011003
    • AKOS008947870
    • DB-024214
    • CS-0453597
    • NS00022372
    • Propyl isovalerate, natural (US), >=98%, FG
    • Q27161915
    • 209-148-2

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2904.6
    methanol 3337.3
    isopropanol 3055.54
    water 8.81
    ethyl acetate 1036.77
    n-propanol 2465.17
    acetone 2182.27
    n-butanol 2393.7
    acetonitrile 1573.95
    DMF 2162.79
    toluene 561.02
    isobutanol 2131.88
    1,4-dioxane 2156.92
    methyl acetate 1009.81
    THF 3135.8
    2-butanone 1421.04
    n-pentanol 1547.6
    sec-butanol 2412.12
    n-hexane 751.64
    ethylene glycol 636.31
    NMP 1875.59
    cyclohexane 974.24
    DMSO 1602.71
    n-butyl acetate 1290.55
    n-octanol 1131.74
    chloroform 5360.02
    n-propyl acetate 731.11
    acetic acid 3728.43
    dichloromethane 2997.55
    cyclohexanone 2627.46
    propylene glycol 1130.73
    isopropyl acetate 724.98
    DMAc 1406.99
    2-ethoxyethanol 1075.19
    isopentanol 1902.68
    n-heptane 357.85
    ethyl formate 954.65
    1,2-dichloroethane 1677.05
    n-hexanol 2129.09
    2-methoxyethanol 1975.25
    isobutyl acetate 575.24
    tetrachloromethane 778.55
    n-pentyl acetate 760.89
    transcutol 2337.17
    n-heptanol 863.95
    ethylbenzene 438.89
    MIBK 750.26
    2-propoxyethanol 1737.76
    tert-butanol 3060.28
    MTBE 1629.26
    2-butoxyethanol 958.53
    propionic acid 1916.42
    o-xylene 416.07
    formic acid 873.56
    diethyl ether 1228.92
    m-xylene 398.8
    p-xylene 678.88
    chlorobenzene 1110.72
    dimethyl carbonate 330.32
    n-octane 145.98
    formamide 647.91
    cyclopentanone 2303.79
    2-pentanone 1239.02
    anisole 706.72
    cyclopentyl methyl ether 1346.21
    gamma-butyrolactone 2276.7
    1-methoxy-2-propanol 1559.48
    pyridine 1848.38
    3-pentanone 786.12
    furfural 1822.2
    n-dodecane 125.36
    diethylene glycol 1067.84
    diisopropyl ether 457.98
    tert-amyl alcohol 2404.7
    acetylacetone 1012.16
    n-hexadecane 136.53
    acetophenone 684.43
    methyl propionate 737.66
    isopentyl acetate 1202.67
    trichloroethylene 3499.92
    n-nonanol 865.53
    cyclohexanol 2295.25
    benzyl alcohol 781.03
    2-ethylhexanol 1076.51
    isooctanol 664.08
    dipropyl ether 812.07
    1,2-dichlorobenzene 972.27
    ethyl lactate 447.59
    propylene carbonate 1468.93
    n-methylformamide 1169.94
    2-pentanol 1672.52
    n-pentane 545.04
    1-propoxy-2-propanol 1393.51
    1-methoxy-2-propyl acetate 757.66
    2-(2-methoxypropoxy) propanol 785.14
    mesitylene 312.97
    ε-caprolactone 1927.07
    p-cymene 342.07
    epichlorohydrin 1987.05
    1,1,1-trichloroethane 2127.55
    2-aminoethanol 1248.68
    morpholine-4-carbaldehyde 1569.21
    sulfolane 2442.63
    2,2,4-trimethylpentane 231.9
    2-methyltetrahydrofuran 2362.34
    n-hexyl acetate 1399.46
    isooctane 178.77
    2-(2-butoxyethoxy)ethanol 1068.98
    sec-butyl acetate 538.62
    tert-butyl acetate 814.85
    decalin 305.29
    glycerin 1112.8
    diglyme 1499.95
    acrylic acid 1640.97
    isopropyl myristate 478.72
    n-butyric acid 2818.95
    acetyl acetate 714.36
    di(2-ethylhexyl) phthalate 448.94
    ethyl propionate 561.05
    nitromethane 2445.13
    1,2-diethoxyethane 816.46
    benzonitrile 1168.31
    trioctyl phosphate 370.13
    1-bromopropane 1480.32
    gamma-valerolactone 2328.03
    n-decanol 594.38
    triethyl phosphate 341.46
    4-methyl-2-pentanol 824.67
    propionitrile 1458.55
    vinylene carbonate 1297.37
    1,1,2-trichlorotrifluoroethane 1872.6
    DMS 605.02
    cumene 352.08
    2-octanol 704.05
    2-hexanone 1025.04
    octyl acetate 650.48
    limonene 577.8
    1,2-dimethoxyethane 1748.47
    ethyl orthosilicate 339.91
    tributyl phosphate 447.33
    diacetone alcohol 1015.97
    N,N-dimethylaniline 532.47
    acrylonitrile 1434.56
    aniline 877.15
    1,3-propanediol 1645.65
    bromobenzene 1116.15
    dibromomethane 2446.06
    1,1,2,2-tetrachloroethane 3320.66
    2-methyl-cyclohexyl acetate 665.42
    tetrabutyl urea 541.1
    diisobutyl methanol 576.06
    2-phenylethanol 851.51
    styrene 538.17
    dioctyl adipate 637.88
    dimethyl sulfate 530.02
    ethyl butyrate 680.63
    methyl lactate 577.0
    butyl lactate 702.75
    diethyl carbonate 474.42
    propanediol butyl ether 1220.37
    triethyl orthoformate 510.13
    p-tert-butyltoluene 344.71
    methyl 4-tert-butylbenzoate 719.75
    morpholine 2580.69
    tert-butylamine 2094.45
    n-dodecanol 447.89
    dimethoxymethane 904.91
    ethylene carbonate 1112.22
    cyrene 637.61
    2-ethoxyethyl acetate 662.29
    2-ethylhexyl acetate 855.9
    1,2,4-trichlorobenzene 1102.36
    4-methylpyridine 1726.88
    dibutyl ether 895.58
    2,6-dimethyl-4-heptanol 576.06
    DEF 1175.01
    dimethyl isosorbide 1019.63
    tetrachloroethylene 2092.07
    eugenol 695.72
    triacetin 857.57
    span 80 994.08
    1,4-butanediol 738.06
    1,1-dichloroethane 2381.12
    2-methyl-1-pentanol 1339.05
    methyl formate 886.51
    2-methyl-1-butanol 1783.12
    n-decane 214.57
    butyronitrile 1914.22
    3,7-dimethyl-1-octanol 914.93
    1-chlorooctane 661.25
    1-chlorotetradecane 255.69
    n-nonane 227.39
    undecane 156.52
    tert-butylcyclohexane 299.27
    cyclooctane 243.15
    cyclopentanol 2346.35
    tetrahydropyran 2753.25
    tert-amyl methyl ether 1054.07
    2,5,8-trioxanonane 1044.23
    1-hexene 1471.17
    2-isopropoxyethanol 802.87
    2,2,2-trifluoroethanol 860.82
    methyl butyrate 937.45

    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
Artemisia judaica (Israel) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.3%