Butyl angelate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    7785-64-0

    Molecular formula
    C9H16O2

    SMILES
    CCCCOC(=O)C(=CC)C

    Retention indicies (RI)

    • Carbowax: 1417.0

  • Odor profile

    Fruity 88.67%
    Floral 71.88%
    Herbal 69.13%
    Sweet 64.42%
    Chamomile 59.84%
    Green 55.83%
    Apple 55.5%
    Winey 50.36%
    Rose 45.56%
    Spicy 41.64%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    184°C

    Flash point est.
    63.27 ˚C

  • Synonyms

    • butyl 2-methylbut-2-enoate
    • Butyl angelate
    • 7785-64-0
    • 2-Butenoic acid, 2-methyl-, butyl ester, (2Z)-
    • RBGFLIOXJWFKKX-UHFFFAOYSA-N
    • NS00012025

  • Applications

    Butyl angelate (CAS 7785-64-0) is the butyl ester of angelic acid with a green-fruity, slightly floral–herbal odor, and is used in flavor and fragrance applications to impart crisp apple/pear, berry or tropical nuances at very low (ppm) dosages, boosting freshness and diffusion in top-to-heart notes and blending well with citrus, cis-3-hexenyl acetate/hexenol, linalool, basil/tarragon and chamomile-like accords; in foods and beverages it can serve as a flavoring for soft drinks, confectionery, baked goods, dairy and alcoholic products subject to local food-safety regulations; in technical and research contexts it is employed as an intermediate to access angelate/tiglate derivatives, as an analytical reference in GC–MS method development for flavor matrices, as a component of semiochemical libraries for insect-behavior studies, and as a model ester for esterification/hydrolysis kinetics or for optimizing fragrance microencapsulation owing to its moderate volatility and hydrophobicity; store tightly closed in a cool, dry place, avoiding strong acids/bases and oxidizing conditions to minimize degradation.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6432.23
    methanol 6360.69
    isopropanol 5769.83
    water 2.94
    ethyl acetate 5417.53
    n-propanol 5295.36
    acetone 6948.48
    n-butanol 5314.04
    acetonitrile 7318.78
    DMF 5707.19
    toluene 2451.04
    isobutanol 5053.92
    1,4-dioxane 6590.55
    methyl acetate 4631.39
    THF 5715.72
    2-butanone 6094.71
    n-pentanol 3801.74
    sec-butanol 6292.13
    n-hexane 1578.98
    ethylene glycol 469.27
    NMP 4349.4
    cyclohexane 2477.75
    DMSO 3454.17
    n-butyl acetate 4853.42
    n-octanol 2293.05
    chloroform 14695.75
    n-propyl acetate 3828.38
    acetic acid 6395.06
    dichloromethane 11527.05
    cyclohexanone 7392.95
    propylene glycol 857.92
    isopropyl acetate 2987.12
    DMAc 4032.04
    2-ethoxyethanol 2981.03
    isopentanol 4949.53
    n-heptane 614.0
    ethyl formate 3395.96
    1,2-dichloroethane 7002.91
    n-hexanol 3979.91
    2-methoxyethanol 3970.38
    isobutyl acetate 2044.62
    tetrachloromethane 2686.59
    n-pentyl acetate 2828.81
    transcutol 7918.53
    n-heptanol 1940.34
    ethylbenzene 1820.98
    MIBK 2330.42
    2-propoxyethanol 3363.51
    tert-butanol 7098.98
    MTBE 6696.22
    2-butoxyethanol 2292.24
    propionic acid 4072.79
    o-xylene 1574.92
    formic acid 1173.86
    diethyl ether 6093.15
    m-xylene 1468.37
    p-xylene 2611.25
    chlorobenzene 4198.13
    dimethyl carbonate 951.74
    n-octane 344.77
    formamide 1917.49
    cyclopentanone 5747.13
    2-pentanone 4697.82
    anisole 2810.31
    cyclopentyl methyl ether 3561.58
    gamma-butyrolactone 5819.83
    1-methoxy-2-propanol 2818.07
    pyridine 7850.09
    3-pentanone 3153.52
    furfural 4639.03
    n-dodecane 236.17
    diethylene glycol 1452.93
    diisopropyl ether 1629.6
    tert-amyl alcohol 7378.88
    acetylacetone 3319.95
    n-hexadecane 271.77
    acetophenone 2435.33
    methyl propionate 2985.13
    isopentyl acetate 3944.88
    trichloroethylene 13366.48
    n-nonanol 1808.24
    cyclohexanol 5358.23
    benzyl alcohol 2258.82
    2-ethylhexanol 2510.16
    isooctanol 1623.58
    dipropyl ether 2184.6
    1,2-dichlorobenzene 3225.67
    ethyl lactate 960.95
    propylene carbonate 3258.68
    n-methylformamide 3263.87
    2-pentanol 4341.06
    n-pentane 1112.83
    1-propoxy-2-propanol 2619.3
    1-methoxy-2-propyl acetate 2073.85
    2-(2-methoxypropoxy) propanol 1544.06
    mesitylene 995.37
    ε-caprolactone 5748.74
    p-cymene 926.0
    epichlorohydrin 6521.54
    1,1,1-trichloroethane 8391.62
    2-aminoethanol 1435.8
    morpholine-4-carbaldehyde 3742.78
    sulfolane 4691.06
    2,2,4-trimethylpentane 591.0
    2-methyltetrahydrofuran 6317.16
    n-hexyl acetate 3874.48
    isooctane 427.72
    2-(2-butoxyethoxy)ethanol 2337.17
    sec-butyl acetate 2367.56
    tert-butyl acetate 2715.56
    decalin 802.78
    glycerin 841.35
    diglyme 4132.5
    acrylic acid 3120.23
    isopropyl myristate 1144.75
    n-butyric acid 6185.56
    acetyl acetate 2773.72
    di(2-ethylhexyl) phthalate 847.89
    ethyl propionate 2701.46
    nitromethane 7851.98
    1,2-diethoxyethane 3852.38
    benzonitrile 4297.16
    trioctyl phosphate 670.74
    1-bromopropane 5491.35
    gamma-valerolactone 6159.92
    n-decanol 1187.91
    triethyl phosphate 825.52
    4-methyl-2-pentanol 1983.79
    propionitrile 5826.84
    vinylene carbonate 3255.26
    1,1,2-trichlorotrifluoroethane 3810.3
    DMS 1730.83
    cumene 1171.61
    2-octanol 1745.6
    2-hexanone 3799.29
    octyl acetate 1513.42
    limonene 1469.16
    1,2-dimethoxyethane 5471.77
    ethyl orthosilicate 848.69
    tributyl phosphate 907.63
    diacetone alcohol 2372.66
    N,N-dimethylaniline 1687.17
    acrylonitrile 5716.39
    aniline 3109.43
    1,3-propanediol 2626.59
    bromobenzene 4655.4
    dibromomethane 8503.99
    1,1,2,2-tetrachloroethane 10642.74
    2-methyl-cyclohexyl acetate 1646.09
    tetrabutyl urea 1079.12
    diisobutyl methanol 1158.22
    2-phenylethanol 2127.48
    styrene 2453.25
    dioctyl adipate 1327.67
    dimethyl sulfate 1124.87
    ethyl butyrate 2651.75
    methyl lactate 947.91
    butyl lactate 1536.95
    diethyl carbonate 1601.36
    propanediol butyl ether 1984.62
    triethyl orthoformate 1467.85
    p-tert-butyltoluene 859.54
    methyl 4-tert-butylbenzoate 1625.34
    morpholine 8073.73
    tert-butylamine 5461.97
    n-dodecanol 831.55
    dimethoxymethane 2379.89
    ethylene carbonate 2945.16
    cyrene 1197.78
    2-ethoxyethyl acetate 2525.59
    2-ethylhexyl acetate 2914.41
    1,2,4-trichlorobenzene 3329.74
    4-methylpyridine 7619.96
    dibutyl ether 2808.86
    2,6-dimethyl-4-heptanol 1158.22
    DEF 4678.65
    dimethyl isosorbide 2159.01
    tetrachloroethylene 7123.93
    eugenol 1627.61
    triacetin 1956.3
    span 80 1713.52
    1,4-butanediol 1162.25
    1,1-dichloroethane 9466.42
    2-methyl-1-pentanol 3910.86
    methyl formate 2252.49
    2-methyl-1-butanol 5004.72
    n-decane 462.78
    butyronitrile 7275.99
    3,7-dimethyl-1-octanol 2002.85
    1-chlorooctane 1652.32
    1-chlorotetradecane 547.59
    n-nonane 505.04
    undecane 311.92
    tert-butylcyclohexane 743.8
    cyclooctane 542.48
    cyclopentanol 4175.0
    tetrahydropyran 8598.3
    tert-amyl methyl ether 4232.22
    2,5,8-trioxanonane 2228.09
    1-hexene 4128.73
    2-isopropoxyethanol 2252.11
    2,2,2-trifluoroethanol 1372.93
    methyl butyrate 4302.16

    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
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.35%
Roman chamomile (Italy) 1 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 5.0%
Roman chamomile (Italy) 3 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.9%
Roman chamomile (Italy) 2 (headspace) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.2%
Roman chamomile (Italy) 5 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 34.9%
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.76%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.37%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.84%
Helichrysum stoechas (France) 8023-85-8 Helichrysum stoechas L., fam. Asteraceae (Compositae) 0.01%
Roman chamomile (Italy) 6 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.75%