2-Acetyl-1-pyrroline

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  • Identifiers

    CAS number
    85213-22-5

    Molecular formula
    C6H9NO

    SMILES
    CC(=O)C1=NCCC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Nutty 71.94%
    Roasted 71.7%
    Popcorn 66.49%
    Caramellic 58.7%
    Burnt 40.48%
    Buttery 33.71%
    Coffee 33.68%
    Hazelnut 33.54%
    Musty 33.24%
    Potato 28.31%

    Scent© AI

  • Properties

    XLogP3-AA
    -0.4

    Molecular weight
    111.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 19.00 °C. @ 760.00 mm Hg

    Boiling point

    • 182.00 to 183.00 °C. @ 760.00 mm Hg

    Flash point est.
    81.77 ˚C

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2-Acetyl-1-pyrroline
    • 85213-22-5
    • 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone
    • ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-
    • 2-Acetyl-1-pyrolline
    • 2-acetyl-4,5-dihydro-3H-pyrrole
    • 1-Pyrroline, 2-acetyl
    • 5-Acetyl-3,4-dihydro-2H-pyrrole
    • 1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one
    • 2-Acetyl-1-pyrroline-13C2 85% (10% w/w in DCM)
    • CHEBI:67125
    • DTXSID40335080
    • 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 9CI
    • Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-(9ci)
    • 2-Acetyl-1-pyrroline, 10% w/w in DCM
    • SCHEMBL329231
    • DTXCID40286169
    • AKOS006312977
    • MSK160538-100T
    • DISCONTINUED. Please see A187225
    • FA172026
    • DB-076280
    • NS00121102
    • 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #
    • 2-Acetyl-1-pyrroline, 10 % w/w in m-Xylene
    • H10253
    • 2-Acetyl-1-pyrroline, 10per cent w/w in Toluene
    • Q767025
    • 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE
    • 2-Acetyl-1-pyrroline Solution in Toluene, 100ug/mL
    • 2-Acetyl-4,5-dihydro-3H-pyrrole, 10% w/w in Toluene
    • 639-632-2

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 567.1
    methanol 1034.04
    isopropanol 301.22
    water 24.45
    ethyl acetate 268.89
    n-propanol 353.77
    acetone 457.35
    n-butanol 305.33
    acetonitrile 606.83
    DMF 543.49
    toluene 225.02
    isobutanol 249.42
    1,4-dioxane 471.61
    methyl acetate 294.58
    THF 666.72
    2-butanone 324.32
    n-pentanol 233.75
    sec-butanol 241.88
    n-hexane 40.11
    ethylene glycol 192.19
    NMP 617.59
    cyclohexane 52.63
    DMSO 695.13
    n-butyl acetate 202.79
    n-octanol 110.41
    chloroform 1721.55
    n-propyl acetate 157.75
    acetic acid 1064.12
    dichloromethane 1708.69
    cyclohexanone 490.54
    propylene glycol 139.07
    isopropyl acetate 150.54
    DMAc 363.42
    2-ethoxyethanol 346.8
    isopentanol 256.53
    n-heptane 25.21
    ethyl formate 265.48
    1,2-dichloroethane 643.65
    n-hexanol 185.48
    2-methoxyethanol 579.31
    isobutyl acetate 103.16
    tetrachloromethane 241.48
    n-pentyl acetate 146.8
    transcutol 1114.25
    n-heptanol 91.4
    ethylbenzene 99.67
    MIBK 163.2
    2-propoxyethanol 323.71
    tert-butanol 263.13
    MTBE 194.49
    2-butoxyethanol 190.82
    propionic acid 373.06
    o-xylene 133.63
    formic acid 655.65
    diethyl ether 265.28
    m-xylene 137.02
    p-xylene 139.21
    chlorobenzene 445.13
    dimethyl carbonate 103.64
    n-octane 11.49
    formamide 578.7
    cyclopentanone 582.14
    2-pentanone 248.5
    anisole 218.59
    cyclopentyl methyl ether 291.97
    gamma-butyrolactone 702.24
    1-methoxy-2-propanol 312.86
    pyridine 558.8
    3-pentanone 191.74
    furfural 747.52
    n-dodecane 11.04
    diethylene glycol 318.76
    diisopropyl ether 70.17
    tert-amyl alcohol 217.53
    acetylacetone 287.81
    n-hexadecane 12.37
    acetophenone 205.02
    methyl propionate 206.37
    isopentyl acetate 172.01
    trichloroethylene 1328.37
    n-nonanol 90.31
    cyclohexanol 247.98
    benzyl alcohol 226.13
    2-ethylhexanol 105.83
    isooctanol 77.95
    dipropyl ether 108.46
    1,2-dichlorobenzene 373.08
    ethyl lactate 94.99
    propylene carbonate 329.59
    n-methylformamide 421.16
    2-pentanol 175.8
    n-pentane 42.37
    1-propoxy-2-propanol 189.24
    1-methoxy-2-propyl acetate 180.71
    2-(2-methoxypropoxy) propanol 187.12
    mesitylene 88.26
    ε-caprolactone 394.23
    p-cymene 65.72
    epichlorohydrin 738.41
    1,1,1-trichloroethane 574.9
    2-aminoethanol 282.44
    morpholine-4-carbaldehyde 555.16
    sulfolane 688.05
    2,2,4-trimethylpentane 25.1
    2-methyltetrahydrofuran 486.48
    n-hexyl acetate 215.56
    isooctane 17.89
    2-(2-butoxyethoxy)ethanol 277.15
    sec-butyl acetate 109.25
    tert-butyl acetate 156.86
    decalin 32.35
    glycerin 220.86
    diglyme 467.62
    acrylic acid 440.68
    isopropyl myristate 77.14
    n-butyric acid 415.16
    acetyl acetate 227.93
    di(2-ethylhexyl) phthalate 93.53
    ethyl propionate 132.15
    nitromethane 1018.2
    1,2-diethoxyethane 265.11
    benzonitrile 397.6
    trioctyl phosphate 59.99
    1-bromopropane 361.89
    gamma-valerolactone 641.37
    n-decanol 64.43
    triethyl phosphate 80.89
    4-methyl-2-pentanol 105.79
    propionitrile 355.44
    vinylene carbonate 368.18
    1,1,2-trichlorotrifluoroethane 484.52
    DMS 181.24
    cumene 75.01
    2-octanol 65.9
    2-hexanone 173.88
    octyl acetate 99.24
    limonene 94.29
    1,2-dimethoxyethane 396.72
    ethyl orthosilicate 77.51
    tributyl phosphate 84.14
    diacetone alcohol 184.59
    N,N-dimethylaniline 144.3
    acrylonitrile 483.49
    aniline 307.07
    1,3-propanediol 326.49
    bromobenzene 461.37
    dibromomethane 968.34
    1,1,2,2-tetrachloroethane 819.89
    2-methyl-cyclohexyl acetate 119.0
    tetrabutyl urea 102.96
    diisobutyl methanol 64.75
    2-phenylethanol 188.17
    styrene 146.86
    dioctyl adipate 111.71
    dimethyl sulfate 184.19
    ethyl butyrate 133.7
    methyl lactate 125.68
    butyl lactate 112.17
    diethyl carbonate 100.55
    propanediol butyl ether 181.75
    triethyl orthoformate 97.44
    p-tert-butyltoluene 60.03
    methyl 4-tert-butylbenzoate 161.46
    morpholine 516.47
    tert-butylamine 178.34
    n-dodecanol 47.77
    dimethoxymethane 304.37
    ethylene carbonate 270.9
    cyrene 182.53
    2-ethoxyethyl acetate 228.34
    2-ethylhexyl acetate 130.17
    1,2,4-trichlorobenzene 411.72
    4-methylpyridine 542.78
    dibutyl ether 123.75
    2,6-dimethyl-4-heptanol 64.75
    DEF 279.62
    dimethyl isosorbide 295.82
    tetrachloroethylene 627.21
    eugenol 180.62
    triacetin 194.56
    span 80 160.93
    1,4-butanediol 172.32
    1,1-dichloroethane 652.4
    2-methyl-1-pentanol 204.52
    methyl formate 349.69
    2-methyl-1-butanol 241.55
    n-decane 17.95
    butyronitrile 367.35
    3,7-dimethyl-1-octanol 106.57
    1-chlorooctane 76.26
    1-chlorotetradecane 31.33
    n-nonane 17.26
    undecane 13.49
    tert-butylcyclohexane 30.21
    cyclooctane 18.98
    cyclopentanol 289.24
    tetrahydropyran 409.57
    tert-amyl methyl ether 157.61
    2,5,8-trioxanonane 307.5
    1-hexene 122.94
    2-isopropoxyethanol 213.74
    2,2,2-trifluoroethanol 325.92
    methyl butyrate 190.39

    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