Pyrrolidine-3,4-diol

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  • Identifiers

    CAS number
    473541-96-7

    Molecular formula
    C4H9NO2

    SMILES
    C1C(C(CN1)O)O

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 66.73%
    Sweet 37.61%
    Fishy 29.67%
    Caramellic 19.29%
    Woody 18.59%
    Alcoholic 16.5%
    Burnt 16.17%
    Animal 15.88%
    Smoky 15.54%
    Phenolic 14.45%

     

    Flavor
    Sweet 66.29%
    Bitter 49.22%
    Odorless 44.87%
    Sweet-like 28.0%
    Cauliflower 21.91%
    Alkaline 21.74%
    Very slight 20.83%
    Mentholic 19.9%
    Soup 19.65%
    Naphthalic 19.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.7

    pKa est.
    7.09 (neutral)

    Molecular weight
    103.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    257°C

    Flash point

    • 146.5 ˚C est.

  • Synonyms

    • Pyrrolidine-3,4-diol
    • 473541-96-7
    • RefChem:871085
    • 819-919-0
    • 3,4-Pyrrolidinediol
    • 9046-10-0
    • Trans-3,4-pyrrolidinediol
    • 136779-52-7
    • trans-pyrrolidine-3,4-diol
    • 3,4-dihydroxy-2h-pyrroline
    • SCHEMBL414574
    • SCHEMBL978384
    • JCZPOYAMKJFOLA-UHFFFAOYSA-N
    • MFCD18074103
    • AKOS013013183
    • PB16044
    • PB26398
    • DA-34970
    • DB-065561
    • DB-112386
    • EN300-102905
    • Z1147229592
    • 9046-10-0

  • Applications

    Pyrrolidine-3,4-diol (CAS 473541-96-7) is primarily used as a chemical intermediate in pharmaceutical and specialty-chemical syntheses, serving as a chiral building block for downstream amine and diol derivatives; it is also employed as a polyol-type component in polyurethane and polyester formulations, providing functionality for coatings, adhesives, and plastics; in cosmetics/personal care, it is evaluated as a precursor for ingredient synthesis; in agrochemical contexts, it is considered as a potential intermediate for the synthesis of pesticides and related products; and it is sometimes evaluated for use in other specialty polymers and resin systems where diol functionality is beneficial.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.85
    methanol 111.49
    isopropanol 6.92
    water 2969.15
    ethyl acetate 1.8
    n-propanol 12.85
    acetone 2.04
    n-butanol 9.61
    acetonitrile 2.42
    DMF 53.58
    toluene 0.3
    isobutanol 6.51
    1,4-dioxane 3.72
    methyl acetate 1.27
    THF 7.36
    2-butanone 1.29
    n-pentanol 3.14
    sec-butanol 4.91
    n-hexane 0.19
    ethylene glycol 162.31
    NMP 63.63
    cyclohexane 0.53
    DMSO 58.92
    n-butyl acetate 1.08
    n-octanol 1.54
    chloroform 2.29
    n-propyl acetate 0.9
    acetic acid 189.58
    dichloromethane 1.84
    cyclohexanone 4.27
    propylene glycol 62.63
    isopropyl acetate 1.3
    DMAc 30.4
    2-ethoxyethanol 21.25
    isopentanol 4.9
    n-heptane 0.56
    ethyl formate 6.93
    1,2-dichloroethane 1.06
    n-hexanol 2.88
    2-methoxyethanol 72.47
    isobutyl acetate 0.55
    tetrachloromethane 1.64
    n-pentyl acetate 1.29
    transcutol 23.98
    n-heptanol 3.39
    ethylbenzene 0.23
    MIBK 1.18
    2-propoxyethanol 13.77
    tert-butanol 4.95
    MTBE 0.77
    2-butoxyethanol 13.67
    propionic acid 24.53
    o-xylene 0.53
    formic acid 1158.29
    diethyl ether 1.01
    m-xylene 0.48
    p-xylene 0.32
    chlorobenzene 0.43
    dimethyl carbonate 3.09
    n-octane 0.26
    formamide 544.08
    cyclopentanone 7.16
    2-pentanone 1.66
    anisole 0.56
    cyclopentyl methyl ether 3.09
    gamma-butyrolactone 15.43
    1-methoxy-2-propanol 27.03
    pyridine 2.99
    3-pentanone 1.17
    furfural 21.95
    n-dodecane 0.13
    diethylene glycol 42.91
    diisopropyl ether 0.47
    tert-amyl alcohol 4.25
    acetylacetone 2.68
    n-hexadecane 0.13
    acetophenone 1.22
    methyl propionate 2.71
    isopentyl acetate 0.95
    trichloroethylene 2.54
    n-nonanol 1.49
    cyclohexanol 6.03
    benzyl alcohol 2.44
    2-ethylhexanol 1.64
    isooctanol 2.4
    dipropyl ether 1.23
    1,2-dichlorobenzene 0.66
    ethyl lactate 4.29
    propylene carbonate 7.75
    n-methylformamide 65.96
    2-pentanol 3.44
    n-pentane 0.32
    1-propoxy-2-propanol 7.78
    1-methoxy-2-propyl acetate 2.75
    2-(2-methoxypropoxy) propanol 7.3
    mesitylene 0.47
    ε-caprolactone 6.65
    p-cymene 0.56
    epichlorohydrin 5.19
    1,1,1-trichloroethane 0.74
    2-aminoethanol 134.73
    morpholine-4-carbaldehyde 37.07
    sulfolane 37.18
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 3.2
    n-hexyl acetate 1.21
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 11.98
    sec-butyl acetate 0.6
    tert-butyl acetate 1.32
    decalin 0.19
    glycerin 221.64
    diglyme 15.53
    acrylic acid 45.62
    isopropyl myristate 0.51
    n-butyric acid 25.78
    acetyl acetate 2.26
    di(2-ethylhexyl) phthalate 1.55
    ethyl propionate 1.04
    nitromethane 46.44
    1,2-diethoxyethane 1.39
    benzonitrile 1.3
    trioctyl phosphate 1.25
    1-bromopropane 0.43
    gamma-valerolactone 17.78
    n-decanol 1.07
    triethyl phosphate 1.44
    4-methyl-2-pentanol 1.87
    propionitrile 1.79
    vinylene carbonate 7.49
    1,1,2-trichlorotrifluoroethane 36.71
    DMS 1.16
    cumene 0.29
    2-octanol 1.35
    2-hexanone 0.61
    octyl acetate 0.83
    limonene 0.77
    1,2-dimethoxyethane 7.05
    ethyl orthosilicate 1.43
    tributyl phosphate 1.22
    diacetone alcohol 6.06
    N,N-dimethylaniline 1.08
    acrylonitrile 3.85
    aniline 2.15
    1,3-propanediol 93.04
    bromobenzene 0.29
    dibromomethane 1.07
    1,1,2,2-tetrachloroethane 2.39
    2-methyl-cyclohexyl acetate 1.12
    tetrabutyl urea 1.96
    diisobutyl methanol 1.13
    2-phenylethanol 2.11
    styrene 0.22
    dioctyl adipate 0.99
    dimethyl sulfate 8.39
    ethyl butyrate 1.36
    methyl lactate 15.47
    butyl lactate 4.32
    diethyl carbonate 0.87
    propanediol butyl ether 15.96
    triethyl orthoformate 1.55
    p-tert-butyltoluene 0.56
    methyl 4-tert-butylbenzoate 3.66
    morpholine 8.73
    tert-butylamine 2.11
    n-dodecanol 0.79
    dimethoxymethane 8.79
    ethylene carbonate 5.15
    cyrene 13.46
    2-ethoxyethyl acetate 1.97
    2-ethylhexyl acetate 0.72
    1,2,4-trichlorobenzene 0.8
    4-methylpyridine 1.75
    dibutyl ether 0.64
    2,6-dimethyl-4-heptanol 1.13
    DEF 8.47
    dimethyl isosorbide 7.98
    tetrachloroethylene 4.09
    eugenol 5.66
    triacetin 2.39
    span 80 9.09
    1,4-butanediol 25.76
    1,1-dichloroethane 0.57
    2-methyl-1-pentanol 2.11
    methyl formate 25.65
    2-methyl-1-butanol 5.43
    n-decane 0.21
    butyronitrile 2.18
    3,7-dimethyl-1-octanol 1.23
    1-chlorooctane 0.35
    1-chlorotetradecane 0.18
    n-nonane 0.22
    undecane 0.16
    tert-butylcyclohexane 0.14
    cyclooctane 0.32
    cyclopentanol 9.96
    tetrahydropyran 2.11
    tert-amyl methyl ether 1.04
    2,5,8-trioxanonane 12.13
    1-hexene 0.29
    2-isopropoxyethanol 6.57
    2,2,2-trifluoroethanol 135.01
    methyl butyrate 1.74

    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