Benzyl isovalerate

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  • Identifiers

    CAS number
    103-38-8

    Molecular formula
    C12H16O2

    SMILES
    CC(C)CC(=O)OCC1=CC=CC=C1

    Retention indicies (RI)

    • Carbowax: 1880.0

  • Odor profile

    Fruity 97.05%
    Sweet 75.98%
    Apple 64.89%
    Floral 59.97%
    Pineapple 53.09%
    Herbal 50.34%
    Apricot 50.1%
    Berry 45.18%
    Plum 44.84%
    Balsamic 44.11%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 116.00 °C. @ 9.00 mm Hg

    Flash point est.
    109.61 ˚C

    Solubility expt.

    • insoluble in water; poorly soluble in glycerol, propylene glycol; soluble in oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • Benzyl isovalerate
    • Benzyl 3-methylbutanoate
    • 103-38-8
    • Benzyl isopentanoate
    • Butanoic acid, 3-methyl-, phenylmethyl ester
    • Benzyl 3-methylbutyrate
    • Benzyl isovalerianate
    • Benzyl 3-methyl butyrate
    • ISOVALERIC ACID, BENZYL ESTER
    • Phenylmethyl 3-methylbutanoate
    • Isopropyl acetic acid, benzyl ester
    • Isopentanoic acid, phenylmethyl ester
    • FEMA No. 2152
    • Benzyl isovalerate (natural)
    • NSC 46124
    • Butanoic acid, 3-methyl-, phenylethyl ester
    • Phenylmethyl isovalerate
    • UNII-87UKH01DMA
    • EINECS 203-106-7
    • 87UKH01DMA
    • BRN 2503435
    • DTXSID1047603
    • AI3-02953
    • NSC-46124
    • BENZYL ISOVALERATE [FCC]
    • DTXCID9027603
    • FEMA 2152
    • Phenyl methyl 3-methyl butanoate
    • BENZYL ISOVALERATE [FHFI]
    • Phenylmethyl (benzyl) isovalerate
    • Isovaleric acid-benzyl ester
    • MFCD00048348
    • Benzyl 3-methylbutanoic acid
    • SCHEMBL111390
    • WLN: 1Y1&1VO1R
    • Butanoic acid, phenylethyl ester
    • CHEMBL3184059
    • 3-methylbutyric acid benzyl ester
    • CHEBI:179904
    • NSC46124
    • Tox21_302504
    • AKOS024437454
    • 3-methylbutanoic acid phenylmethyl ester
    • Benzyl isovalerate, >=98%, FCC, FG
    • NCGC00256892-01
    • AS-58238
    • CAS-103-38-8
    • DB-040448
    • B6099
    • CS-0273910
    • NS00012007
    • D95343
    • Q27269851
    • Z18259706
    • 203-106-7

  • Applications

    Benzyl isovalerate (CAS 103-38-8) is a synthetic aroma ester widely employed as a fragrance ingredient in fine perfumery for its sweet, fruity note and excellent fixative ability, and it is similarly applied in the manufacture of cosmetics, soaps, detergents, scented candles and diffuser oils to add olfactory depth; in the food industry it helps recreate apple, strawberry, apricot, cherry and pear flavors while masking off-notes of certain additives; in pharmaceutical and veterinary formulations it functions as a flavoring excipient that enhances patient compliance; in chemical research Benzyl isovalerate serves as an analytical reference standard, a reaction medium for esterification control, and a model compound for studying biotransformation of natural esters; owing to its low toxicity and good biocompatibility, the molecule is also investigated in biodegradable polymer carriers and microemulsions designed for slow-release aroma delivery systems.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1307.55
    methanol 1432.69
    isopropanol 969.28
    water 1.46
    ethyl acetate 911.63
    n-propanol 874.7
    acetone 1984.88
    n-butanol 821.48
    acetonitrile 1251.96
    DMF 1912.16
    toluene 221.95
    isobutanol 744.04
    1,4-dioxane 1351.59
    methyl acetate 846.92
    THF 1623.77
    2-butanone 1135.14
    n-pentanol 561.28
    sec-butanol 773.44
    n-hexane 121.63
    ethylene glycol 216.24
    NMP 1088.77
    cyclohexane 120.02
    DMSO 1596.47
    n-butyl acetate 787.58
    n-octanol 286.68
    chloroform 2775.4
    n-propyl acetate 584.56
    acetic acid 1687.24
    dichloromethane 2041.16
    cyclohexanone 1414.75
    propylene glycol 384.68
    isopropyl acetate 550.13
    DMAc 1242.51
    2-ethoxyethanol 620.97
    isopentanol 686.06
    n-heptane 41.06
    ethyl formate 587.72
    1,2-dichloroethane 1651.0
    n-hexanol 641.39
    2-methoxyethanol 1142.71
    isobutyl acetate 390.64
    tetrachloromethane 170.5
    n-pentyl acetate 322.11
    transcutol 2382.85
    n-heptanol 254.28
    ethylbenzene 213.68
    MIBK 525.05
    2-propoxyethanol 869.82
    tert-butanol 1110.27
    MTBE 782.31
    2-butoxyethanol 433.08
    propionic acid 868.46
    o-xylene 173.14
    formic acid 394.95
    diethyl ether 788.08
    m-xylene 186.84
    p-xylene 302.56
    chlorobenzene 612.21
    dimethyl carbonate 297.43
    n-octane 23.0
    formamide 559.03
    cyclopentanone 1464.74
    2-pentanone 906.14
    anisole 523.56
    cyclopentyl methyl ether 609.81
    gamma-butyrolactone 1404.09
    1-methoxy-2-propanol 861.69
    pyridine 1003.33
    3-pentanone 604.16
    furfural 1125.09
    n-dodecane 21.6
    diethylene glycol 619.28
    diisopropyl ether 223.65
    tert-amyl alcohol 800.98
    acetylacetone 896.59
    n-hexadecane 24.64
    acetophenone 477.61
    methyl propionate 608.1
    isopentyl acetate 667.96
    trichloroethylene 2782.35
    n-nonanol 237.86
    cyclohexanol 622.2
    benzyl alcohol 412.01
    2-ethylhexanol 352.25
    isooctanol 219.37
    dipropyl ether 362.32
    1,2-dichlorobenzene 602.62
    ethyl lactate 281.36
    propylene carbonate 845.8
    n-methylformamide 782.94
    2-pentanol 573.04
    n-pentane 65.94
    1-propoxy-2-propanol 641.65
    1-methoxy-2-propyl acetate 607.5
    2-(2-methoxypropoxy) propanol 497.87
    mesitylene 137.91
    ε-caprolactone 1026.37
    p-cymene 127.56
    epichlorohydrin 1680.1
    1,1,1-trichloroethane 1196.97
    2-aminoethanol 486.53
    morpholine-4-carbaldehyde 1099.34
    sulfolane 1437.91
    2,2,4-trimethylpentane 42.64
    2-methyltetrahydrofuran 1040.47
    n-hexyl acetate 548.95
    isooctane 37.8
    2-(2-butoxyethoxy)ethanol 709.77
    sec-butyl acetate 391.86
    tert-butyl acetate 584.05
    decalin 69.87
    glycerin 435.7
    diglyme 1126.61
    acrylic acid 760.86
    isopropyl myristate 209.93
    n-butyric acid 1189.42
    acetyl acetate 543.94
    di(2-ethylhexyl) phthalate 200.31
    ethyl propionate 467.67
    nitromethane 2078.69
    1,2-diethoxyethane 637.95
    benzonitrile 590.43
    trioctyl phosphate 144.84
    1-bromopropane 794.32
    gamma-valerolactone 1546.43
    n-decanol 173.59
    triethyl phosphate 194.7
    4-methyl-2-pentanol 320.09
    propionitrile 785.33
    vinylene carbonate 815.34
    1,1,2-trichlorotrifluoroethane 1149.19
    DMS 434.89
    cumene 160.15
    2-octanol 184.94
    2-hexanone 703.21
    octyl acetate 272.31
    limonene 198.6
    1,2-dimethoxyethane 1125.75
    ethyl orthosilicate 187.35
    tributyl phosphate 202.72
    diacetone alcohol 700.09
    N,N-dimethylaniline 317.98
    acrylonitrile 923.93
    aniline 398.95
    1,3-propanediol 709.07
    bromobenzene 600.82
    dibromomethane 1387.14
    1,1,2,2-tetrachloroethane 2606.62
    2-methyl-cyclohexyl acetate 345.8
    tetrabutyl urea 245.36
    diisobutyl methanol 193.04
    2-phenylethanol 425.33
    styrene 286.91
    dioctyl adipate 310.27
    dimethyl sulfate 438.84
    ethyl butyrate 448.79
    methyl lactate 367.17
    butyl lactate 318.7
    diethyl carbonate 313.61
    propanediol butyl ether 503.19
    triethyl orthoformate 292.22
    p-tert-butyltoluene 125.29
    methyl 4-tert-butylbenzoate 372.74
    morpholine 1556.46
    tert-butylamine 630.88
    n-dodecanol 132.32
    dimethoxymethane 759.9
    ethylene carbonate 684.64
    cyrene 367.4
    2-ethoxyethyl acetate 438.33
    2-ethylhexyl acetate 461.07
    1,2,4-trichlorobenzene 678.17
    4-methylpyridine 872.28
    dibutyl ether 356.02
    2,6-dimethyl-4-heptanol 193.04
    DEF 833.84
    dimethyl isosorbide 660.8
    tetrachloroethylene 1326.79
    eugenol 398.09
    triacetin 472.82
    span 80 430.49
    1,4-butanediol 280.85
    1,1-dichloroethane 1594.4
    2-methyl-1-pentanol 510.23
    methyl formate 622.09
    2-methyl-1-butanol 605.98
    n-decane 35.7
    butyronitrile 826.72
    3,7-dimethyl-1-octanol 297.65
    1-chlorooctane 189.28
    1-chlorotetradecane 74.31
    n-nonane 35.45
    undecane 26.6
    tert-butylcyclohexane 69.8
    cyclooctane 32.02
    cyclopentanol 632.68
    tetrahydropyran 1247.28
    tert-amyl methyl ether 483.84
    2,5,8-trioxanonane 755.53
    1-hexene 453.09
    2-isopropoxyethanol 470.73
    2,2,2-trifluoroethanol 440.17
    methyl butyrate 711.5

    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
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Annual wormwood, leaf (U.S.A., Indiana) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.9%
Annual wormwood, leaf (U.S.A., Indiana) 2 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.36%
Annual wormwood, flower (U.S.A., Indiana) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.61%
Agathosma rosmarinifolia Agathosma rosmarinifolia (Bartl.) Williams, fam. Diosmea (Rutaceae) 0.01%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.06%
Artemisia judaica (Israel) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.01%
Artemisia judaica (Egypt) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.02%
Annual wormwood (China) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.7%
Annual wormwood (Yugoslavia) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.3%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.1%
Sideritis condensata Sideritis condensata Boiss. et Heldr., fam. Lamiaceae (Labiatae) 0.03%
Tanacetum parthenium (The Netherlands) Tanacetum parthenium (L.) Schultz-Bip. (Feverfew), Asteraceae (Compositae) 0.01%
Angelica (sativa) fruit 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.05%
Pentaceras australe leaf Pentaceras australe (F. Muell.) Benth., fam. Rutaceae 0.3%