Butyl valerate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    591-68-4

    Molecular formula
    C9H18O2

    SMILES
    CCCCC(=O)OCCCC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1305.0

  • Odor profile

    Fruity 97.51%
    Apple 73.13%
    Pineapple 70.65%
    Green 61.31%
    Sweet 60.23%
    Banana 56.37%
    Winey 51.75%
    Ethereal 50.43%
    Tropical 48.87%
    Ripe 46.12%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.4 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -92.8 °C

    Boiling point

    • 185.80 °C. @ 760.00 mm Hg

    Flash point est.
    66.35 ˚C

    Solubility expt.

    • slightly
    • soluble in propylene glycol; slightly soluble in water

  • Synonyms

    • Butyl valerate
    • Butyl pentanoate
    • 591-68-4
    • PENTANOIC ACID, BUTYL ESTER
    • Valeric acid, butyl ester
    • Butyl valerianate
    • n-BUTYL VALERATE
    • n-butyl pentanoate
    • FEMA No. 2217
    • Pentanoic acid butyl ester
    • UNII-F93Z6CCM06
    • F93Z6CCM06
    • EINECS 209-728-5
    • BUTYL VALERATE [FHFI]
    • AI3-30051
    • BUTYL VALERATE [USP-RS]
    • DTXSID3060455
    • CHEBI:89761
    • FEMA 2217
    • BUTYL VALERATE (USP-RS)
    • Valeric Acid Butyl Ester
    • BuCO2Bu
    • Butyl pentanoic acid
    • MFCD00015258
    • Butyl valerate, >=98%
    • CHEMBL47155
    • SCHEMBL130610
    • DTXCID4042547
    • LMFA07010796
    • AKOS015839693
    • CS-W016199
    • AS-56529
    • B4322
    • NS00022451
    • D89067
    • Q3374900
    • Butyl valerate, United States Pharmacopeia (USP) Reference Standard
    • 209-728-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5187.66
    methanol 5888.43
    isopropanol 4679.07
    water 1.07
    ethyl acetate 2510.75
    n-propanol 3750.61
    acetone 4442.17
    n-butanol 3440.38
    acetonitrile 3082.18
    DMF 4264.93
    toluene 1174.42
    isobutanol 3074.85
    1,4-dioxane 3835.96
    methyl acetate 1965.42
    THF 4414.33
    2-butanone 2748.68
    n-pentanol 2446.96
    sec-butanol 3707.14
    n-hexane 1102.12
    ethylene glycol 522.8
    NMP 2842.29
    cyclohexane 1565.51
    DMSO 3609.47
    n-butyl acetate 2889.65
    n-octanol 1313.62
    chloroform 7605.54
    n-propyl acetate 1732.43
    acetic acid 4067.71
    dichloromethane 6110.88
    cyclohexanone 4466.35
    propylene glycol 922.39
    isopropyl acetate 1574.93
    DMAc 2398.12
    2-ethoxyethanol 1812.03
    isopentanol 2919.76
    n-heptane 507.79
    ethyl formate 1894.85
    1,2-dichloroethane 3708.68
    n-hexanol 2796.86
    2-methoxyethanol 3059.96
    isobutyl acetate 1107.97
    tetrachloromethane 1159.7
    n-pentyl acetate 1558.15
    transcutol 4885.8
    n-heptanol 1107.85
    ethylbenzene 834.85
    MIBK 1278.73
    2-propoxyethanol 2472.42
    tert-butanol 4514.2
    MTBE 2800.2
    2-butoxyethanol 1469.05
    propionic acid 2432.53
    o-xylene 722.47
    formic acid 856.83
    diethyl ether 2715.17
    m-xylene 712.07
    p-xylene 1186.72
    chlorobenzene 2178.09
    dimethyl carbonate 466.8
    n-octane 211.64
    formamide 1005.36
    cyclopentanone 3712.51
    2-pentanone 2385.84
    anisole 1283.14
    cyclopentyl methyl ether 2054.83
    gamma-butyrolactone 3480.79
    1-methoxy-2-propanol 2260.12
    pyridine 4177.42
    3-pentanone 1412.99
    furfural 3077.26
    n-dodecane 144.87
    diethylene glycol 1370.02
    diisopropyl ether 741.87
    tert-amyl alcohol 3502.99
    acetylacetone 2017.56
    n-hexadecane 167.24
    acetophenone 1221.34
    methyl propionate 1482.36
    isopentyl acetate 2306.71
    trichloroethylene 6668.63
    n-nonanol 1067.53
    cyclohexanol 3422.67
    benzyl alcohol 1247.23
    2-ethylhexanol 1653.57
    isooctanol 912.33
    dipropyl ether 1543.47
    1,2-dichlorobenzene 1686.33
    ethyl lactate 621.29
    propylene carbonate 2075.23
    n-methylformamide 2108.98
    2-pentanol 2559.04
    n-pentane 707.0
    1-propoxy-2-propanol 2047.01
    1-methoxy-2-propyl acetate 1402.93
    2-(2-methoxypropoxy) propanol 1129.95
    mesitylene 502.41
    ε-caprolactone 3465.15
    p-cymene 546.93
    epichlorohydrin 3655.3
    1,1,1-trichloroethane 3661.86
    2-aminoethanol 1316.49
    morpholine-4-carbaldehyde 2486.44
    sulfolane 3508.7
    2,2,4-trimethylpentane 256.46
    2-methyltetrahydrofuran 3850.5
    n-hexyl acetate 2143.29
    isooctane 200.94
    2-(2-butoxyethoxy)ethanol 1642.86
    sec-butyl acetate 1127.15
    tert-butyl acetate 1382.73
    decalin 448.82
    glycerin 928.19
    diglyme 2854.77
    acrylic acid 1882.33
    isopropyl myristate 704.3
    n-butyric acid 4412.08
    acetyl acetate 1391.29
    di(2-ethylhexyl) phthalate 609.67
    ethyl propionate 1256.77
    nitromethane 3792.82
    1,2-diethoxyethane 2012.57
    benzonitrile 2314.03
    trioctyl phosphate 460.1
    1-bromopropane 2937.21
    gamma-valerolactone 3865.68
    n-decanol 714.15
    triethyl phosphate 560.52
    4-methyl-2-pentanol 1198.39
    propionitrile 2740.6
    vinylene carbonate 1979.91
    1,1,2-trichlorotrifluoroethane 2670.37
    DMS 962.45
    cumene 554.69
    2-octanol 922.66
    2-hexanone 1946.1
    octyl acetate 893.74
    limonene 964.43
    1,2-dimethoxyethane 3385.65
    ethyl orthosilicate 559.93
    tributyl phosphate 604.38
    diacetone alcohol 1440.79
    N,N-dimethylaniline 886.89
    acrylonitrile 2865.52
    aniline 1630.83
    1,3-propanediol 2072.55
    bromobenzene 2368.35
    dibromomethane 4555.1
    1,1,2,2-tetrachloroethane 5538.4
    2-methyl-cyclohexyl acetate 1054.02
    tetrabutyl urea 752.11
    diisobutyl methanol 812.38
    2-phenylethanol 1272.6
    styrene 1200.7
    dioctyl adipate 957.74
    dimethyl sulfate 661.04
    ethyl butyrate 1499.33
    methyl lactate 699.23
    butyl lactate 1074.68
    diethyl carbonate 928.54
    propanediol butyl ether 1449.54
    triethyl orthoformate 951.27
    p-tert-butyltoluene 505.34
    methyl 4-tert-butylbenzoate 973.02
    morpholine 5020.56
    tert-butylamine 3224.54
    n-dodecanol 521.33
    dimethoxymethane 1626.06
    ethylene carbonate 1751.53
    cyrene 773.37
    2-ethoxyethyl acetate 1356.04
    2-ethylhexyl acetate 1719.18
    1,2,4-trichlorobenzene 1773.4
    4-methylpyridine 3787.88
    dibutyl ether 1689.49
    2,6-dimethyl-4-heptanol 812.38
    DEF 2516.99
    dimethyl isosorbide 1487.5
    tetrachloroethylene 3710.19
    eugenol 1030.59
    triacetin 1207.58
    span 80 1313.4
    1,4-butanediol 876.59
    1,1-dichloroethane 4494.92
    2-methyl-1-pentanol 1996.96
    methyl formate 1320.64
    2-methyl-1-butanol 2575.64
    n-decane 281.54
    butyronitrile 3623.45
    3,7-dimethyl-1-octanol 1200.78
    1-chlorooctane 915.21
    1-chlorotetradecane 323.57
    n-nonane 301.85
    undecane 192.03
    tert-butylcyclohexane 392.16
    cyclooctane 338.87
    cyclopentanol 3047.49
    tetrahydropyran 5072.45
    tert-amyl methyl ether 1695.29
    2,5,8-trioxanonane 1765.56
    1-hexene 2587.13
    2-isopropoxyethanol 1351.37
    2,2,2-trifluoroethanol 783.21
    methyl butyrate 2206.57

    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
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%