3-Penten-1-ol, 3-methyl-, 1-propanoate

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  • Identifiers

    CAS number
    72845-38-6

    Molecular formula
    C9H16O2

    SMILES
    CCC(=O)OCCC(=CC)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 92.45%
    Green 84.47%
    Sweet 65.6%
    Floral 64.04%
    Apple 58.63%
    Tropical 57.48%
    Fresh 47.81%
    Rose 45.24%
    Banana 42.4%
    Pear 42.04%

     

    Flavor
    Fruity 85.52%
    Green 62.41%
    Sweet 57.32%
    Apple 55.98%
    Bitter 45.79%
    Banana 45.41%
    Fruit 43.77%
    Fresh 41.75%
    Tropical 41.74%
    Pear 40.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    9.4 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    185°C

    Flash point

    • 70.52 ˚C est.

  • Synonyms

    • 72845-38-6
    • 3-Penten-1-ol, 3-methyl-, 1-propanoate
    • 3-Penten-1-ol, 3-methyl-, propanoate
    • DTXSID20888281
    • 3-Methyl-3-penten-1-yl propionate
    • EINECS 276-930-8
    • RefChem:95274
    • DTXCID301027561
    • ZJPCSTFVJLTLHN-UHFFFAOYSA-N
    • 3-methylpent-3-en-1-yl propanoate
    • NS00061491
    • 72845-38-6

  • Applications

    3-Penten-1-ol, 3-methyl-, 1-propanoate (CAS 72845-38-6) is commonly viewed as a chemical intermediate and fragrance-related ingredient. In perfumery and cosmetics, it may function as a fragrance ingredient and may act as a fixative or aroma carrier for notes with green, fruity, or floral character. It is also evaluated for potential use in flavor formulations where aroma attributes are relevant, subject to regulatory constraints. In industrial manufacturing, it can serve as an intermediate for the synthesis of specialty esters used in coatings and inks, and as a building block in polymer and plastic additive chemistries. Applications are typically guided by formulation needs and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2105.22
    methanol 2364.31
    isopropanol 1736.81
    water 3.35
    ethyl acetate 1389.68
    n-propanol 1531.36
    acetone 1749.07
    n-butanol 1534.14
    acetonitrile 1684.55
    DMF 1843.04
    toluene 782.85
    isobutanol 1211.55
    1,4-dioxane 2805.47
    methyl acetate 1176.34
    THF 2286.99
    2-butanone 1393.41
    n-pentanol 1142.06
    sec-butanol 1589.47
    n-hexane 386.35
    ethylene glycol 261.52
    NMP 1642.63
    cyclohexane 448.81
    DMSO 1570.81
    n-butyl acetate 907.19
    n-octanol 393.31
    chloroform 4232.82
    n-propyl acetate 784.35
    acetic acid 2020.46
    dichloromethane 2944.18
    cyclohexanone 1825.47
    propylene glycol 430.37
    isopropyl acetate 846.17
    DMAc 1805.23
    2-ethoxyethanol 1252.32
    isopentanol 1379.98
    n-heptane 95.21
    ethyl formate 700.8
    1,2-dichloroethane 1714.05
    n-hexanol 931.47
    2-methoxyethanol 1681.69
    isobutyl acetate 470.31
    tetrachloromethane 704.19
    n-pentyl acetate 533.08
    transcutol 3767.51
    n-heptanol 355.16
    ethylbenzene 491.01
    MIBK 621.79
    2-propoxyethanol 1120.99
    tert-butanol 2264.37
    MTBE 1929.02
    2-butoxyethanol 614.59
    propionic acid 1142.88
    o-xylene 506.35
    formic acid 617.67
    diethyl ether 1715.04
    m-xylene 495.11
    p-xylene 667.41
    chlorobenzene 1015.61
    dimethyl carbonate 272.19
    n-octane 38.38
    formamide 898.64
    cyclopentanone 1622.87
    2-pentanone 1074.78
    anisole 923.02
    cyclopentyl methyl ether 1180.13
    gamma-butyrolactone 1593.96
    1-methoxy-2-propanol 1124.54
    pyridine 2116.81
    3-pentanone 797.02
    furfural 1461.65
    n-dodecane 29.6
    diethylene glycol 707.6
    diisopropyl ether 419.15
    tert-amyl alcohol 1963.59
    acetylacetone 1037.2
    n-hexadecane 34.05
    acetophenone 761.26
    methyl propionate 764.63
    isopentyl acetate 822.48
    trichloroethylene 3310.13
    n-nonanol 342.09
    cyclohexanol 1487.72
    benzyl alcohol 766.78
    2-ethylhexanol 516.51
    isooctanol 300.91
    dipropyl ether 515.86
    1,2-dichlorobenzene 876.72
    ethyl lactate 295.75
    propylene carbonate 875.45
    n-methylformamide 874.09
    2-pentanol 1102.86
    n-pentane 250.13
    1-propoxy-2-propanol 735.67
    1-methoxy-2-propyl acetate 719.96
    2-(2-methoxypropoxy) propanol 682.08
    mesitylene 298.8
    ε-caprolactone 1594.52
    p-cymene 215.49
    epichlorohydrin 1947.3
    1,1,1-trichloroethane 2057.14
    2-aminoethanol 709.77
    morpholine-4-carbaldehyde 1783.12
    sulfolane 1574.62
    2,2,4-trimethylpentane 138.89
    2-methyltetrahydrofuran 2171.44
    n-hexyl acetate 809.71
    isooctane 84.68
    2-(2-butoxyethoxy)ethanol 965.87
    sec-butyl acetate 610.74
    tert-butyl acetate 892.67
    decalin 193.93
    glycerin 508.44
    diglyme 1576.81
    acrylic acid 897.74
    isopropyl myristate 259.51
    n-butyric acid 1590.87
    acetyl acetate 853.25
    di(2-ethylhexyl) phthalate 269.89
    ethyl propionate 673.13
    nitromethane 2207.89
    1,2-diethoxyethane 1176.01
    benzonitrile 995.48
    trioctyl phosphate 169.01
    1-bromopropane 1322.48
    gamma-valerolactone 1992.85
    n-decanol 230.99
    triethyl phosphate 263.08
    4-methyl-2-pentanol 526.22
    propionitrile 1168.65
    vinylene carbonate 818.7
    1,1,2-trichlorotrifluoroethane 1412.95
    DMS 567.15
    cumene 311.67
    2-octanol 278.29
    2-hexanone 871.99
    octyl acetate 327.01
    limonene 364.98
    1,2-dimethoxyethane 1920.84
    ethyl orthosilicate 287.79
    tributyl phosphate 254.31
    diacetone alcohol 861.88
    N,N-dimethylaniline 598.93
    acrylonitrile 1226.19
    aniline 1063.9
    1,3-propanediol 1018.0
    bromobenzene 1088.24
    dibromomethane 2106.54
    1,1,2,2-tetrachloroethane 2971.41
    2-methyl-cyclohexyl acetate 493.49
    tetrabutyl urea 289.72
    diisobutyl methanol 262.11
    2-phenylethanol 617.06
    styrene 672.05
    dioctyl adipate 404.68
    dimethyl sulfate 434.14
    ethyl butyrate 594.37
    methyl lactate 343.72
    butyl lactate 394.57
    diethyl carbonate 393.95
    propanediol butyl ether 602.7
    triethyl orthoformate 425.35
    p-tert-butyltoluene 210.75
    methyl 4-tert-butylbenzoate 518.04
    morpholine 3343.14
    tert-butylamine 1676.13
    n-dodecanol 164.74
    dimethoxymethane 852.48
    ethylene carbonate 716.29
    cyrene 547.79
    2-ethoxyethyl acetate 706.11
    2-ethylhexyl acetate 658.23
    1,2,4-trichlorobenzene 1065.2
    4-methylpyridine 2013.98
    dibutyl ether 582.52
    2,6-dimethyl-4-heptanol 262.11
    DEF 1336.82
    dimethyl isosorbide 929.69
    tetrachloroethylene 1984.77
    eugenol 532.4
    triacetin 669.54
    span 80 629.4
    1,4-butanediol 429.19
    1,1-dichloroethane 2157.49
    2-methyl-1-pentanol 1080.7
    methyl formate 525.66
    2-methyl-1-butanol 1338.17
    n-decane 56.66
    butyronitrile 1302.7
    3,7-dimethyl-1-octanol 422.4
    1-chlorooctane 274.03
    1-chlorotetradecane 92.59
    n-nonane 55.02
    undecane 38.9
    tert-butylcyclohexane 177.05
    cyclooctane 105.44
    cyclopentanol 1174.56
    tetrahydropyran 2679.12
    tert-amyl methyl ether 1277.07
    2,5,8-trioxanonane 1037.93
    1-hexene 984.24
    2-isopropoxyethanol 858.77
    2,2,2-trifluoroethanol 508.09
    methyl butyrate 909.49

    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