Valeric acid

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  • Identifiers

    CAS number
    109-52-4

    Molecular formula
    C5H10O2

    SMILES
    CCCCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Retention indicies (RI)

    • DB5: 911.0
    • Carbowax: 1718.71

  • Odor profile

    Cheesy 90.68%
    Fruity 81.68%
    Sour 79.25%
    Sweaty 61.65%
    Dairy 55.93%
    Fatty 52.44%
    Pungent 44.37%
    Sharp 43.95%
    Buttery 41.21%
    Milky 39.53%

    Scent© AI

    Odor threshold

    • Odor Threshold Low: 0.00062 [mmHg]. Odor Threshold High: 0.0008 [mmHg]. [Hawley] Odor threshold (low) and (100% recognition) from CHEMINFO

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.29 (weak base)

    Molecular weight
    102.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • -30.1 °F (NTP, 1992)
    • -34 °C
    • -34.5 °C

    Boiling point

    • 365 °F at 760 mmHg (NTP, 1992)
    • 186.1 °C
    • 186-187 °C

    Flash point est.
    79.64 ˚C

    Flash point expt.

    • 192 °F (NTP, 1992)
    • 96 °C
    • 205 °F (96 °C) (Open cup)
    • 86 °C c.c.

    Solubility expt.

    • 10 to 50 mg/mL at 72 °F (NTP, 1992)
    • 24000 mg/L (at 25 °C)
    • Freely soluble in alcohol, ether
    • Soluble in oxygenated solvents.
    • Slightly soluble in carbon tetrachloride
    • In water, 2.4X10+4 mg/L at 25 °C
    • 24.0 mg/mL
    • Solubility in water, g/100ml: 2.4
    • miscible with alcohol, ether, 1 ml in 40 ml water

  • Synonyms

    • Valeric acid
    • PENTANOIC ACID
    • 109-52-4
    • n-Valeric acid
    • n-Pentanoic acid
    • Valerianic acid
    • 1-Butanecarboxylic acid
    • Propylacetic acid
    • Butanecarboxylic acid
    • pentoic acid
    • Kyselina valerova
    • VALERIC ACID, N-
    • Valeric acid, normal
    • Valeriansaeure
    • n-Pentanoate
    • FEMA No. 3101
    • Kyselina valerova [Czech]
    • NSC 406833
    • HSDB 5390
    • n-Valerate
    • UNII-GZK92PJM7B
    • GZK92PJM7B
    • 1-pentanoic acid
    • EINECS 203-677-2
    • MFCD00004413
    • n-BuCOOH
    • BRN 0969454
    • DTXSID7021655
    • CHEBI:17418
    • AI3-08657
    • Pentanoic acid-1-13C
    • n-C4H9COOH
    • NSC-406833
    • CH3-[CH2]3-COOH
    • DTXCID801655
    • EC 203-677-2
    • 4-02-00-00868 (Beilstein Handbook Reference)
    • NCGC00183281-01
    • C5:0
    • CH3-(CH2)3-COOH
    • VALERIC ACID (MART.)
    • VALERIC ACID [MART.]
    • CAS-109-52-4
    • SHF
    • VALPROIC ACID IMPURITY A (EP IMPURITY)
    • VALPROIC ACID IMPURITY A [EP IMPURITY]
    • Butane-1-carboxylic acid
    • pentoate
    • Valerianate
    • Valeriansaure
    • Butanecarboxylate
    • 1-pentanoate
    • 1ylv
    • Pentanoic Acid; Valproic Acid Imp. A (EP); Valeric Acid; Valproic Acid Impurity A
    • 1-Butanecarboxylate
    • Valeric acid normal
    • Valeric acid, 99%
    • Valeric acid, >=99%
    • bmse000345
    • Pentanoic acid Valeric acid
    • SCHEMBL5886
    • VALERIC ACID [FCC]
    • WLN: QV4
    • VALERIC ACID [FHFI]
    • N-VALERIC ACID [MI]
    • MLS001066335
    • PENTANOIC ACID [HSDB]
    • Pentanoic Acid (Valeric Acid)
    • CHEMBL268736
    • GTPL1061
    • DTXSID70217623
    • Valeric acid ( Pentanoic acid )
    • Valeric acid, analytical standard
    • HMS2267A03
    • HY-N6056
    • Tox21_113414
    • Tox21_201561
    • Tox21_303030
    • FA 5:0
    • LMFA01010005
    • NSC406833
    • STL169350
    • Valeric acid, >=99%, FCC, FG
    • AKOS000118960
    • DB02406
    • FV34914
    • NCGC00183281-02
    • NCGC00183281-03
    • NCGC00256597-01
    • NCGC00259110-01
    • BS-42203
    • DA-76713
    • FA179604
    • SMR000471834
    • CS-0032261
    • NS00003555
    • V0003
    • EN300-19254
    • Valeric acid, pharmaceutical impurity standard
    • C00803
    • SBI-0653906.0001
    • Q407796
    • doi:10.14272/NQPDZGIKBAWPEJ-UHFFFAOYSA-N.1
    • F2191-0105
    • Z104473312
    • InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7
    • 203-677-2
    • 67291-18-3

  • Applications

    Valeric acid (CAS 109-52-4) is a straight-chain C5 fatty acid with a pungent odor that finds versatile applications in industry and science: it serves as a precursor for fruity-smelling esters used in food flavorings, perfumes and tobacco; an intermediate in pharmaceutical synthesis, notably for the manufacture of the antiepileptic drug sodium valproate; a building block for plasticizers, vinyl resins, polyesters and polyurethanes to enhance flexibility and thermal stability; an additive in lubricants, corrosion inhibitors, printing inks, coatings and industrial cleaners; a raw material in the production of pesticides, herbicides and animal-feed additives; a reaction solvent in organic chemistry and an analytical standard in microbiome research, biogas odor control and metabolic studies of short-chain fatty acids.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 359.6
    methanol 558.96
    isopropanol 321.43
    water 36.29
    ethyl acetate 62.73
    n-propanol 263.31
    acetone 183.76
    n-butanol 204.95
    acetonitrile 65.01
    DMF 652.07
    toluene 15.43
    isobutanol 199.12
    1,4-dioxane 177.5
    methyl acetate 79.55
    THF 363.95
    2-butanone 105.05
    n-pentanol 168.63
    sec-butanol 223.18
    n-hexane 16.32
    ethylene glycol 318.8
    NMP 373.05
    cyclohexane 7.3
    DMSO 501.23
    n-butyl acetate 86.74
    n-octanol 113.2
    chloroform 72.63
    n-propyl acetate 52.35
    acetic acid 268.19
    dichloromethane 53.07
    cyclohexanone 152.5
    propylene glycol 360.94
    isopropyl acetate 55.1
    DMAc 325.94
    2-ethoxyethanol 215.08
    isopentanol 170.57
    n-heptane 9.89
    ethyl formate 85.24
    1,2-dichloroethane 50.3
    n-hexanol 232.86
    2-methoxyethanol 393.75
    isobutyl acetate 43.21
    tetrachloromethane 18.28
    n-pentyl acetate 68.25
    transcutol 353.36
    n-heptanol 121.36
    ethylbenzene 21.23
    MIBK 78.59
    2-propoxyethanol 326.56
    tert-butanol 345.83
    MTBE 112.2
    2-butoxyethanol 181.81
    propionic acid 220.41
    o-xylene 24.86
    formic acid 203.53
    diethyl ether 46.64
    m-xylene 26.21
    p-xylene 26.97
    chlorobenzene 32.5
    dimethyl carbonate 36.42
    n-octane 5.99
    formamide 144.41
    cyclopentanone 247.43
    2-pentanone 88.83
    anisole 59.34
    cyclopentyl methyl ether 103.2
    gamma-butyrolactone 265.77
    1-methoxy-2-propanol 355.37
    pyridine 81.15
    3-pentanone 50.4
    furfural 224.21
    n-dodecane 6.54
    diethylene glycol 301.36
    diisopropyl ether 23.81
    tert-amyl alcohol 246.71
    acetylacetone 117.32
    n-hexadecane 7.03
    acetophenone 66.15
    methyl propionate 74.24
    isopentyl acetate 86.36
    trichloroethylene 91.13
    n-nonanol 95.88
    cyclohexanol 135.54
    benzyl alcohol 86.33
    2-ethylhexanol 104.71
    isooctanol 92.0
    dipropyl ether 52.68
    1,2-dichlorobenzene 41.28
    ethyl lactate 74.54
    propylene carbonate 137.2
    n-methylformamide 254.33
    2-pentanol 144.24
    n-pentane 8.4
    1-propoxy-2-propanol 234.2
    1-methoxy-2-propyl acetate 100.59
    2-(2-methoxypropoxy) propanol 176.52
    mesitylene 22.85
    ε-caprolactone 146.22
    p-cymene 24.86
    epichlorohydrin 180.63
    1,1,1-trichloroethane 48.32
    2-aminoethanol 413.02
    morpholine-4-carbaldehyde 310.98
    sulfolane 394.05
    2,2,4-trimethylpentane 9.07
    2-methyltetrahydrofuran 180.26
    n-hexyl acetate 110.63
    isooctane 9.23
    2-(2-butoxyethoxy)ethanol 219.83
    sec-butyl acetate 40.4
    tert-butyl acetate 80.66
    decalin 10.12
    glycerin 437.31
    diglyme 275.31
    acrylic acid 205.37
    isopropyl myristate 48.74
    n-butyric acid 206.25
    acetyl acetate 44.59
    di(2-ethylhexyl) phthalate 62.99
    ethyl propionate 50.17
    nitromethane 211.63
    1,2-diethoxyethane 77.98
    benzonitrile 70.1
    trioctyl phosphate 58.2
    1-bromopropane 30.91
    gamma-valerolactone 306.41
    n-decanol 75.32
    triethyl phosphate 38.3
    4-methyl-2-pentanol 99.58
    propionitrile 72.24
    vinylene carbonate 114.78
    1,1,2-trichlorotrifluoroethane 199.08
    DMS 63.44
    cumene 24.56
    2-octanol 82.21
    2-hexanone 75.34
    octyl acetate 69.06
    limonene 36.04
    1,2-dimethoxyethane 233.95
    ethyl orthosilicate 36.41
    tributyl phosphate 55.09
    diacetone alcohol 185.71
    N,N-dimethylaniline 59.63
    acrylonitrile 107.99
    aniline 54.89
    1,3-propanediol 346.75
    bromobenzene 23.83
    dibromomethane 39.94
    1,1,2,2-tetrachloroethane 99.96
    2-methyl-cyclohexyl acetate 62.54
    tetrabutyl urea 80.1
    diisobutyl methanol 61.3
    2-phenylethanol 101.27
    styrene 21.03
    dioctyl adipate 67.68
    dimethyl sulfate 92.59
    ethyl butyrate 55.04
    methyl lactate 124.9
    butyl lactate 94.65
    diethyl carbonate 36.98
    propanediol butyl ether 226.89
    triethyl orthoformate 45.46
    p-tert-butyltoluene 26.92
    methyl 4-tert-butylbenzoate 107.35
    morpholine 235.84
    tert-butylamine 175.71
    n-dodecanol 58.34
    dimethoxymethane 167.62
    ethylene carbonate 84.23
    cyrene 132.33
    2-ethoxyethyl acetate 76.25
    2-ethylhexyl acetate 57.8
    1,2,4-trichlorobenzene 51.85
    4-methylpyridine 86.54
    dibutyl ether 48.61
    2,6-dimethyl-4-heptanol 61.3
    DEF 135.8
    dimethyl isosorbide 196.35
    tetrachloroethylene 70.67
    eugenol 137.89
    triacetin 83.9
    span 80 179.02
    1,4-butanediol 201.6
    1,1-dichloroethane 53.71
    2-methyl-1-pentanol 138.33
    methyl formate 158.76
    2-methyl-1-butanol 157.61
    n-decane 9.3
    butyronitrile 81.8
    3,7-dimethyl-1-octanol 96.95
    1-chlorooctane 36.13
    1-chlorotetradecane 18.19
    n-nonane 8.76
    undecane 7.7
    tert-butylcyclohexane 13.59
    cyclooctane 3.74
    cyclopentanol 244.86
    tetrahydropyran 119.38
    tert-amyl methyl ether 82.33
    2,5,8-trioxanonane 230.2
    1-hexene 43.27
    2-isopropoxyethanol 152.26
    2,2,2-trifluoroethanol 94.15
    methyl butyrate 81.68

    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
Blackcurrant bud 1 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 0.02%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.13%
Artemisia macrocephala (China) Artemisia macrocephala Jacq. ex Bess., fam. Asteraceae (Compositae) 1.05%
Viburnum orientale leaf Viburnum orientale Pallas, fam. Caprifoliaceae 0.35%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.53%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 1.08%
Spearmint, scotch (Japan) Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.21%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.2%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.2%
Anthoxanthum odoratum (Italy) 1b hay Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.3%