Phenethyl isovalerate

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  • Identifiers

    CAS number
    140-26-1

    Molecular formula
    C13H18O2

    SMILES
    CC(C)CC(=O)OCCC1=CC=CC=C1

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1488.67
    • Carbowax: 1967.5

  • Odor profile

    Fruity 88.48%
    Sweet 77.17%
    Floral 76.1%
    Rose 65.51%
    Honey 54.81%
    Apple 54.48%
    Balsamic 51.51%
    Green 48.38%
    Apricot 45.77%
    Pineapple 45.62%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.63 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 263.00 to 264.00 °C. @ 760.00 mm Hg

    Flash point est.
    120.9 ˚C

    Solubility expt.

    • Insoluble in water; soluble in oils
    • 1 mL in 3 ml 80% ethanol (in ethanol)

  • Synonyms

    • 140-26-1
    • Phenethyl isovalerate
    • Phenylethyl isovalerate
    • 2-Phenylethyl 3-methylbutanoate
    • 2-Phenylethyl isovalerate
    • Butanoic acid, 3-methyl-, 2-phenylethyl ester
    • ISOVALERIC ACID, PHENETHYL ESTER
    • Phenylethyl 3-methylbutyrate
    • Phenethyl isovalerianate
    • Benzylcarbinyl isovalerate
    • 2-Phenylethyl 3-methylbutirate
    • Phenethyl 3-methylbutyrate
    • Benzylcarbinyl isopentanoate
    • phenethyl 3-methylbutanoate
    • FEMA No. 2871
    • Benzylcarbinyl 3-methylbutanoate
    • .beta.-Phenylethyl isovalerate
    • Phenethyl isovalerate (natural)
    • 2-phenylethyl isopentanoate
    • beta-Phenylethyl isovalerate
    • EINECS 205-406-3
    • UNII-K86JE60K0L
    • NSC 21899
    • Benzyl carbinyl isovalerianate
    • BRN 2504902
    • K86JE60K0L
    • Phenyl ethyl 3-methyl-butanoate
    • Phenethyl isopentanoate
    • AI3-30606
    • FEMA 2871
    • Phenylethyl iso-valerate
    • NSC-21899
    • DTXSID2059693
    • PHENETHYL ISOVALERATE [FCC]
    • 4-06-00-03074 (Beilstein Handbook Reference)
    • PHENETHYL ISOVALERATE [FHFI]
    • 3-methylbutanoic acid 2-phenylethyl ester
    • Isovaleric Acid Phenethyl Ester
    • MFCD00044322
    • 1-phenethyl isovalerate
    • I2-Phenylethyl isovalerate
    • beta -phenylethyl isovalerate
    • Phenylethyl 3-methylbutanoate
    • SCHEMBL114173
    • 2-phenylethyl 3-methylbutyrate
    • DTXCID3034539
    • NSC21899
    • 2-Phenylethyl 3-methylbutanoic acid
    • Isovaleric Acid 2-Phenylethyl Ester
    • AKOS015960577
    • 3-methylbutanoic acid phenylethyl ester
    • AS-66810
    • Phenethyl isovalerate, >=98%, FCC, FG
    • DB-042513
    • Butanoic acid,3-methyl-,2-phenylethyl ester
    • CS-0154251
    • NS00013119
    • P2009
    • E75829
    • Q11066026
    • 205-406-3

  • Applications

    Phenethyl isovalerate, an aromatic ester with a ripe-fruity, honeyed and softly floral scent, finds broad use in fragrance, cosmetic and flavour sectors: perfumers add it to fine fragrances, body sprays, air fresheners, scented candles, soaps, shampoos, shower gels and deodorants to impart natural apple-peach nuances, depth and lasting power; in food applications the FEMA/GRAS-approved ingredient reinforces strawberry, apricot and tropical notes in confectionery, beverages, baked goods, dairy desserts and e-cigarette liquids; it additionally serves as a fixative and solvent carrier that improves volatility control and stability of complex accords, and as an intermediate for synthesising specialised flavour and fragrance derivatives.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1319.98
    methanol 1424.99
    isopropanol 931.06
    water 0.53
    ethyl acetate 957.75
    n-propanol 889.59
    acetone 1843.54
    n-butanol 777.41
    acetonitrile 1387.67
    DMF 1444.43
    toluene 302.86
    isobutanol 666.04
    1,4-dioxane 1492.52
    methyl acetate 768.83
    THF 1786.28
    2-butanone 1016.3
    n-pentanol 530.58
    sec-butanol 694.53
    n-hexane 125.66
    ethylene glycol 141.47
    NMP 1076.19
    cyclohexane 159.96
    DMSO 1771.4
    n-butyl acetate 718.66
    n-octanol 236.47
    chloroform 3463.28
    n-propyl acetate 585.23
    acetic acid 1256.23
    dichloromethane 2956.85
    cyclohexanone 1601.1
    propylene glycol 298.92
    isopropyl acetate 528.67
    DMAc 868.55
    2-ethoxyethanol 551.29
    isopentanol 604.98
    n-heptane 48.73
    ethyl formate 546.51
    1,2-dichloroethane 1894.52
    n-hexanol 543.63
    2-methoxyethanol 960.32
    isobutyl acetate 362.03
    tetrachloromethane 206.77
    n-pentyl acetate 323.39
    transcutol 2393.24
    n-heptanol 201.37
    ethylbenzene 216.35
    MIBK 468.5
    2-propoxyethanol 769.45
    tert-butanol 876.69
    MTBE 652.45
    2-butoxyethanol 359.44
    propionic acid 745.37
    o-xylene 196.73
    formic acid 254.43
    diethyl ether 889.93
    m-xylene 224.3
    p-xylene 285.2
    chlorobenzene 715.34
    dimethyl carbonate 257.8
    n-octane 23.3
    formamide 388.91
    cyclopentanone 1539.25
    2-pentanone 881.12
    anisole 475.2
    cyclopentyl methyl ether 729.15
    gamma-butyrolactone 1503.16
    1-methoxy-2-propanol 755.32
    pyridine 1035.75
    3-pentanone 602.57
    furfural 1104.54
    n-dodecane 20.88
    diethylene glycol 502.93
    diisopropyl ether 215.29
    tert-amyl alcohol 600.18
    acetylacetone 855.36
    n-hexadecane 24.46
    acetophenone 430.08
    methyl propionate 616.84
    isopentyl acetate 586.34
    trichloroethylene 2935.25
    n-nonanol 197.24
    cyclohexanol 713.41
    benzyl alcohol 383.82
    2-ethylhexanol 294.68
    isooctanol 174.36
    dipropyl ether 393.54
    1,2-dichlorobenzene 656.44
    ethyl lactate 249.42
    propylene carbonate 850.66
    n-methylformamide 645.67
    2-pentanol 506.64
    n-pentane 71.48
    1-propoxy-2-propanol 582.4
    1-methoxy-2-propyl acetate 562.87
    2-(2-methoxypropoxy) propanol 420.98
    mesitylene 152.39
    ε-caprolactone 1079.66
    p-cymene 127.73
    epichlorohydrin 1765.55
    1,1,1-trichloroethane 1297.37
    2-aminoethanol 370.97
    morpholine-4-carbaldehyde 978.88
    sulfolane 1594.08
    2,2,4-trimethylpentane 37.38
    2-methyltetrahydrofuran 1159.11
    n-hexyl acetate 504.95
    isooctane 32.78
    2-(2-butoxyethoxy)ethanol 615.44
    sec-butyl acetate 350.59
    tert-butyl acetate 522.53
    decalin 69.56
    glycerin 311.69
    diglyme 1029.9
    acrylic acid 588.95
    isopropyl myristate 194.46
    n-butyric acid 1070.68
    acetyl acetate 545.87
    di(2-ethylhexyl) phthalate 183.2
    ethyl propionate 447.24
    nitromethane 1668.45
    1,2-diethoxyethane 697.4
    benzonitrile 561.15
    trioctyl phosphate 128.82
    1-bromopropane 960.85
    gamma-valerolactone 1550.86
    n-decanol 146.98
    triethyl phosphate 194.1
    4-methyl-2-pentanol 242.39
    propionitrile 770.84
    vinylene carbonate 782.55
    1,1,2-trichlorotrifluoroethane 1030.29
    DMS 408.55
    cumene 150.21
    2-octanol 149.18
    2-hexanone 643.42
    octyl acetate 258.04
    limonene 195.53
    1,2-dimethoxyethane 1018.76
    ethyl orthosilicate 180.31
    tributyl phosphate 184.85
    diacetone alcohol 546.67
    N,N-dimethylaniline 281.19
    acrylonitrile 862.93
    aniline 451.61
    1,3-propanediol 557.04
    bromobenzene 753.9
    dibromomethane 1977.92
    1,1,2,2-tetrachloroethane 2625.26
    2-methyl-cyclohexyl acetate 338.19
    tetrabutyl urea 227.84
    diisobutyl methanol 167.2
    2-phenylethanol 372.52
    styrene 288.35
    dioctyl adipate 301.18
    dimethyl sulfate 397.64
    ethyl butyrate 440.5
    methyl lactate 313.87
    butyl lactate 294.63
    diethyl carbonate 305.86
    propanediol butyl ether 397.53
    triethyl orthoformate 282.73
    p-tert-butyltoluene 119.28
    methyl 4-tert-butylbenzoate 339.44
    morpholine 1637.58
    tert-butylamine 512.04
    n-dodecanol 115.12
    dimethoxymethane 726.39
    ethylene carbonate 663.34
    cyrene 350.14
    2-ethoxyethyl acetate 445.19
    2-ethylhexyl acetate 417.27
    1,2,4-trichlorobenzene 709.91
    4-methylpyridine 875.12
    dibutyl ether 373.18
    2,6-dimethyl-4-heptanol 167.2
    DEF 763.24
    dimethyl isosorbide 635.93
    tetrachloroethylene 1351.43
    eugenol 340.92
    triacetin 452.22
    span 80 375.59
    1,4-butanediol 225.12
    1,1-dichloroethane 1776.43
    2-methyl-1-pentanol 437.51
    methyl formate 522.21
    2-methyl-1-butanol 545.77
    n-decane 35.95
    butyronitrile 845.78
    3,7-dimethyl-1-octanol 246.24
    1-chlorooctane 190.71
    1-chlorotetradecane 73.89
    n-nonane 36.16
    undecane 26.31
    tert-butylcyclohexane 62.65
    cyclooctane 39.5
    cyclopentanol 678.36
    tetrahydropyran 1478.26
    tert-amyl methyl ether 406.12
    2,5,8-trioxanonane 683.37
    1-hexene 478.2
    2-isopropoxyethanol 408.0
    2,2,2-trifluoroethanol 316.19
    methyl butyrate 675.01

    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
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.08%
Eucalyptus globulus (Spain) 1 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.12%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Geranium (Egypt) 4 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.3%
Michelia alba flower absolute (China) Michelia alba DC., fam. Magnoliaceae 0.37%
Eucalyptus globulus (Portugal) 1 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.01%
Daphne tangutica flower concrete (China) Daphne tangutica Maxim., fam. Thymelaeaceae 0.35%
Mimusops elengi flower headspace Mimusops elengi L., fam. Sapotaceae 0.15%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.05%
Eucalyptus globulus (Portugal) 2 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.2%
Pinus pinaster (Greece) needle 8000-26-8 Pinus pinaster Ait., fam. Pinaceae 1.7%
Pinus nigra ssp. laricio (Corsica) 1a Pinus nigra ssp. laricio (Poir.) Maire, fam. Pinaceae 1.3%
Pinus nigra ssp. laricio (Corsica) 1b Pinus nigra ssp. laricio (Poir.) Maire, fam. Pinaceae 0.7%
Geranium macrorrhizum (Serbia) Geranium macrorrhizum L., fam. Geraniaceae 1.6%
Libanothamus humbertii leaf (Venezuela) Libanothamus humbertii Cuatr., fam. Asteraceae (Compositae) 1.2%