Allyl valerate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    6321-45-5

    Molecular formula
    C8H14O2

    SMILES
    CCCCC(=O)OCC=C

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Fruity 97.57%
    Pineapple 75.93%
    Apple 65.75%
    Sweet 58.16%
    Tropical 53.72%
    Ethereal 53.3%
    Green 50.48%
    Winey 47.92%
    Banana 47.31%
    Ripe 40.37%

     

    Flavor
    Fruity 75.66%
    Pineapple 51.27%
    Sweet 47.31%
    Tropical 36.72%
    Cheese 34.45%
    Berry 33.7%
    Apple 33.17%
    Fatty 33.1%
    Green 32.8%
    Rum 31.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.26 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 164.00 to 165.00 °C. @ 760.00 mm Hg

    Flash point

    • 51.29 ˚C est.

  • Synonyms

    • Allyl valerate
    • 6321-45-5
    • Allyl pentanoate
    • prop-2-enyl pentanoate
    • allyl n-valerate
    • Pentanoic acid, 2-propenyl ester
    • Valeric acid allyl ester
    • prop-2-en-1-yl pentanoate
    • YZV641464H
    • EINECS 228-675-9
    • NSC-32631
    • ALLYL VALERATE [FHFI]
    • FEMA NO. 4074
    • DTXSID70212577
    • NSC 32631
    • PENTANOIC ACID 2-PROPENYL ESTER
    • allylvalerat
    • UNII-YZV641464H
    • Allyl pentanoate #
    • SCHEMBL437266
    • DTXCID00135068
    • CHEBI:180290
    • NSC32631
    • LMFA07010781
    • NS00022590
    • Q27294812
    • 228-675-9

  • Applications

    Allyl valerate (CAS 6321-45-5) is used primarily as a fragrance ingredient in perfumery and cosmetics, contributing fruity, green notes; it also serves as an intermediate in fragrance synthesis and may be considered for aroma applications in flavor formulations where permitted; in household and cleaning product formulations it can be used as a fragrance carrier or component; the allyl ester functionality enables potential use as a reactive intermediate or co-monomer in specialty polymers, coatings, or adhesives; overall, its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1059.55
    methanol 1392.68
    isopropanol 876.1
    water 0.81
    ethyl acetate 470.15
    n-propanol 781.2
    acetone 737.49
    n-butanol 785.6
    acetonitrile 521.9
    DMF 1213.54
    toluene 284.26
    isobutanol 618.63
    1,4-dioxane 846.51
    methyl acetate 475.58
    THF 1024.41
    2-butanone 607.39
    n-pentanol 653.95
    sec-butanol 784.04
    n-hexane 164.97
    ethylene glycol 175.63
    NMP 780.41
    cyclohexane 188.87
    DMSO 971.78
    n-butyl acetate 718.45
    n-octanol 363.91
    chloroform 1388.61
    n-propyl acetate 371.79
    acetic acid 860.44
    dichloromethane 1146.26
    cyclohexanone 865.75
    propylene glycol 285.86
    isopropyl acetate 316.39
    DMAc 883.29
    2-ethoxyethanol 585.77
    isopentanol 687.78
    n-heptane 92.0
    ethyl formate 407.36
    1,2-dichloroethane 707.14
    n-hexanol 776.82
    2-methoxyethanol 833.82
    isobutyl acetate 272.66
    tetrachloromethane 185.03
    n-pentyl acetate 362.18
    transcutol 1641.65
    n-heptanol 287.95
    ethylbenzene 238.28
    MIBK 322.85
    2-propoxyethanol 786.82
    tert-butanol 935.8
    MTBE 621.05
    2-butoxyethanol 426.66
    propionic acid 547.82
    o-xylene 218.58
    formic acid 218.62
    diethyl ether 489.83
    m-xylene 208.32
    p-xylene 306.25
    chlorobenzene 460.25
    dimethyl carbonate 139.07
    n-octane 42.88
    formamide 233.49
    cyclopentanone 799.27
    2-pentanone 485.91
    anisole 399.86
    cyclopentyl methyl ether 467.59
    gamma-butyrolactone 764.33
    1-methoxy-2-propanol 615.07
    pyridine 821.01
    3-pentanone 316.6
    furfural 791.89
    n-dodecane 42.82
    diethylene glycol 507.03
    diisopropyl ether 163.72
    tert-amyl alcohol 857.23
    acetylacetone 436.37
    n-hexadecane 48.06
    acetophenone 388.11
    methyl propionate 332.98
    isopentyl acetate 601.91
    trichloroethylene 1265.64
    n-nonanol 306.65
    cyclohexanol 667.59
    benzyl alcohol 389.87
    2-ethylhexanol 453.78
    isooctanol 245.32
    dipropyl ether 344.99
    1,2-dichlorobenzene 403.24
    ethyl lactate 198.61
    propylene carbonate 506.08
    n-methylformamide 504.43
    2-pentanol 552.85
    n-pentane 111.18
    1-propoxy-2-propanol 620.27
    1-methoxy-2-propyl acetate 425.46
    2-(2-methoxypropoxy) propanol 470.94
    mesitylene 144.82
    ε-caprolactone 697.33
    p-cymene 171.94
    epichlorohydrin 873.67
    1,1,1-trichloroethane 667.63
    2-aminoethanol 383.63
    morpholine-4-carbaldehyde 730.78
    sulfolane 895.73
    2,2,4-trimethylpentane 69.2
    2-methyltetrahydrofuran 826.79
    n-hexyl acetate 547.51
    isooctane 54.73
    2-(2-butoxyethoxy)ethanol 581.33
    sec-butyl acetate 271.65
    tert-butyl acetate 348.46
    decalin 102.17
    glycerin 301.49
    diglyme 928.82
    acrylic acid 465.85
    isopropyl myristate 217.53
    n-butyric acid 821.92
    acetyl acetate 304.94
    di(2-ethylhexyl) phthalate 211.88
    ethyl propionate 292.91
    nitromethane 809.92
    1,2-diethoxyethane 587.66
    benzonitrile 555.98
    trioctyl phosphate 158.82
    1-bromopropane 542.41
    gamma-valerolactone 891.78
    n-decanol 222.07
    triethyl phosphate 188.38
    4-methyl-2-pentanol 309.01
    propionitrile 531.98
    vinylene carbonate 501.24
    1,1,2-trichlorotrifluoroethane 649.48
    DMS 306.52
    cumene 171.49
    2-octanol 233.44
    2-hexanone 484.09
    octyl acetate 278.56
    limonene 259.44
    1,2-dimethoxyethane 963.25
    ethyl orthosilicate 185.95
    tributyl phosphate 197.26
    diacetone alcohol 428.54
    N,N-dimethylaniline 298.8
    acrylonitrile 595.23
    aniline 373.03
    1,3-propanediol 515.49
    bromobenzene 476.89
    dibromomethane 863.69
    1,1,2,2-tetrachloroethane 1088.65
    2-methyl-cyclohexyl acetate 326.18
    tetrabutyl urea 269.98
    diisobutyl methanol 235.6
    2-phenylethanol 414.64
    styrene 325.4
    dioctyl adipate 309.48
    dimethyl sulfate 217.65
    ethyl butyrate 396.01
    methyl lactate 215.43
    butyl lactate 308.13
    diethyl carbonate 281.91
    propanediol butyl ether 457.73
    triethyl orthoformate 267.83
    p-tert-butyltoluene 158.32
    methyl 4-tert-butylbenzoate 337.12
    morpholine 1036.62
    tert-butylamine 669.21
    n-dodecanol 174.24
    dimethoxymethane 463.04
    ethylene carbonate 392.11
    cyrene 310.44
    2-ethoxyethyl acetate 397.81
    2-ethylhexyl acetate 452.98
    1,2,4-trichlorobenzene 446.72
    4-methylpyridine 840.21
    dibutyl ether 395.66
    2,6-dimethyl-4-heptanol 235.6
    DEF 609.79
    dimethyl isosorbide 556.26
    tetrachloroethylene 678.25
    eugenol 368.46
    triacetin 389.09
    span 80 439.81
    1,4-butanediol 291.04
    1,1-dichloroethane 765.34
    2-methyl-1-pentanol 612.16
    methyl formate 344.51
    2-methyl-1-butanol 644.16
    n-decane 66.8
    butyronitrile 692.34
    3,7-dimethyl-1-octanol 368.67
    1-chlorooctane 229.36
    1-chlorotetradecane 102.61
    n-nonane 66.89
    undecane 51.44
    tert-butylcyclohexane 99.72
    cyclooctane 52.88
    cyclopentanol 617.83
    tetrahydropyran 949.97
    tert-amyl methyl ether 445.61
    2,5,8-trioxanonane 677.99
    1-hexene 498.34
    2-isopropoxyethanol 431.84
    2,2,2-trifluoroethanol 177.22
    methyl butyrate 478.17

    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