2-Azetidinecarboxylic acid, 1-(3-hydroxypropyl)-, (2S)-

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  • Identifiers

    CAS number
    91106-30-8

    Molecular formula
    C7H13NO3

    SMILES
    C1CN([C@@H]1C(=O)O)CCCO

    Safety labels

  • Odor profile

    Fragrance
    Odorless 67.95%
    Sweet 35.69%
    Fishy 28.24%
    Savory 24.37%
    Alcoholic 22.46%
    Cooling 21.85%
    Bitter 16.41%
    Meaty 16.34%
    Milky 16.02%
    Animal 15.28%

     

    Flavor
    Odorless 57.1%
    Bitter 47.53%
    Mild 28.74%
    Bland 26.89%
    Sweet-like 26.23%
    Very mild 24.31%
    Yeast 21.79%
    Faint 20.08%
    Cauliflower 20.02%
    Cooked beef juice 19.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.6

    pKa est.
    7.56 (neutral)

    Molecular weight
    159.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    338°C

    Flash point

    • 173.12 ˚C est.

  • Synonyms

    • (2S)-1-(3-hydroxypropyl)azetidine-2-carboxylic acid
    • 2-Azetidinecarboxylic acid, 1-(3-hydroxypropyl)-, (2S)-
    • 91106-30-8
    • RefChem:85517
    • DTXSID001204221
    • 91106-30-8

  • Applications

    2-Azetidinecarboxylic acid, 1-(3-hydroxypropyl)-, (2S)- is primarily used as a chiral building block and synthetic intermediate in medicinal chemistry and peptide science, enabling the design of peptidomimetics and constrained amino acids. It serves as a precursor for N-alkyl azetidine-2-carboxylates and related non-proteinogenic amino acids, supporting library generation for drug discovery. In practice, it is used to introduce hydroxypropyl functionality and conformational restriction into backbones, aiding the development of protease inhibitor scaffolds and bioactive peptidomimetics. It is frequently evaluated in organic synthesis as a versatile amino acid building block, and may be used to prepare derivatives for pharmaceutical research and related materials under appropriate regulations. CAS 91106-30-8

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.64
    methanol 55.6
    isopropanol 1.33
    water 587.73
    ethyl acetate 0.97
    n-propanol 3.03
    acetone 0.85
    n-butanol 2.13
    acetonitrile 0.5
    DMF 16.67
    toluene 0.28
    isobutanol 2.51
    1,4-dioxane 1.6
    methyl acetate 0.46
    THF 3.33
    2-butanone 0.51
    n-pentanol 1.59
    sec-butanol 1.33
    n-hexane 0.1
    ethylene glycol 135.16
    NMP 99.04
    cyclohexane 0.19
    DMSO 198.65
    n-butyl acetate 2.34
    n-octanol 1.43
    chloroform 1.6
    n-propyl acetate 0.85
    acetic acid 95.0
    dichloromethane 2.57
    cyclohexanone 6.04
    propylene glycol 47.39
    isopropyl acetate 1.02
    DMAc 21.26
    2-ethoxyethanol 15.98
    isopentanol 3.31
    n-heptane 0.21
    ethyl formate 3.74
    1,2-dichloroethane 1.96
    n-hexanol 3.99
    2-methoxyethanol 42.16
    isobutyl acetate 0.67
    tetrachloromethane 1.36
    n-pentyl acetate 1.37
    transcutol 31.85
    n-heptanol 2.45
    ethylbenzene 0.37
    MIBK 1.62
    2-propoxyethanol 18.41
    tert-butanol 4.77
    MTBE 0.43
    2-butoxyethanol 9.85
    propionic acid 21.49
    o-xylene 0.9
    formic acid 476.79
    diethyl ether 0.2
    m-xylene 0.83
    p-xylene 0.49
    chlorobenzene 0.7
    dimethyl carbonate 1.93
    n-octane 0.08
    formamide 246.87
    cyclopentanone 6.41
    2-pentanone 0.84
    anisole 0.96
    cyclopentyl methyl ether 1.89
    gamma-butyrolactone 19.08
    1-methoxy-2-propanol 14.37
    pyridine 1.69
    3-pentanone 0.69
    furfural 37.98
    n-dodecane 0.07
    diethylene glycol 62.08
    diisopropyl ether 0.3
    tert-amyl alcohol 4.05
    acetylacetone 3.82
    n-hexadecane 0.07
    acetophenone 3.09
    methyl propionate 1.33
    isopentyl acetate 2.75
    trichloroethylene 4.33
    n-nonanol 1.39
    cyclohexanol 4.33
    benzyl alcohol 4.0
    2-ethylhexanol 2.51
    isooctanol 2.25
    dipropyl ether 0.79
    1,2-dichlorobenzene 1.85
    ethyl lactate 6.0
    propylene carbonate 13.03
    n-methylformamide 24.83
    2-pentanol 1.03
    n-pentane 0.09
    1-propoxy-2-propanol 9.83
    1-methoxy-2-propyl acetate 5.89
    2-(2-methoxypropoxy) propanol 13.3
    mesitylene 0.98
    ε-caprolactone 9.68
    p-cymene 1.22
    epichlorohydrin 7.65
    1,1,1-trichloroethane 1.21
    2-aminoethanol 93.2
    morpholine-4-carbaldehyde 42.72
    sulfolane 98.82
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 1.81
    n-hexyl acetate 1.96
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 15.06
    sec-butyl acetate 0.75
    tert-butyl acetate 2.07
    decalin 0.2
    glycerin 167.15
    diglyme 20.08
    acrylic acid 45.59
    isopropyl myristate 0.88
    n-butyric acid 15.2
    acetyl acetate 2.49
    di(2-ethylhexyl) phthalate 4.23
    ethyl propionate 1.13
    nitromethane 27.41
    1,2-diethoxyethane 1.24
    benzonitrile 2.26
    trioctyl phosphate 2.88
    1-bromopropane 0.41
    gamma-valerolactone 25.29
    n-decanol 1.09
    triethyl phosphate 3.39
    4-methyl-2-pentanol 1.71
    propionitrile 0.65
    vinylene carbonate 12.97
    1,1,2-trichlorotrifluoroethane 58.2
    DMS 3.19
    cumene 0.63
    2-octanol 1.05
    2-hexanone 0.66
    octyl acetate 1.36
    limonene 1.49
    1,2-dimethoxyethane 6.18
    ethyl orthosilicate 2.62
    tributyl phosphate 3.03
    diacetone alcohol 9.97
    N,N-dimethylaniline 1.78
    acrylonitrile 1.95
    aniline 1.68
    1,3-propanediol 46.82
    bromobenzene 0.56
    dibromomethane 1.45
    1,1,2,2-tetrachloroethane 4.29
    2-methyl-cyclohexyl acetate 3.7
    tetrabutyl urea 4.37
    diisobutyl methanol 1.89
    2-phenylethanol 5.15
    styrene 0.29
    dioctyl adipate 2.33
    dimethyl sulfate 12.95
    ethyl butyrate 2.14
    methyl lactate 13.95
    butyl lactate 6.85
    diethyl carbonate 1.98
    propanediol butyl ether 15.81
    triethyl orthoformate 2.26
    p-tert-butyltoluene 1.16
    methyl 4-tert-butylbenzoate 7.67
    morpholine 2.96
    tert-butylamine 1.68
    n-dodecanol 0.82
    dimethoxymethane 3.76
    ethylene carbonate 7.7
    cyrene 29.03
    2-ethoxyethyl acetate 2.71
    2-ethylhexyl acetate 1.93
    1,2,4-trichlorobenzene 2.55
    4-methylpyridine 1.18
    dibutyl ether 0.41
    2,6-dimethyl-4-heptanol 1.89
    DEF 4.25
    dimethyl isosorbide 20.57
    tetrachloroethylene 5.68
    eugenol 10.47
    triacetin 4.87
    span 80 12.71
    1,4-butanediol 20.59
    1,1-dichloroethane 0.51
    2-methyl-1-pentanol 2.43
    methyl formate 13.58
    2-methyl-1-butanol 3.09
    n-decane 0.09
    butyronitrile 0.64
    3,7-dimethyl-1-octanol 2.08
    1-chlorooctane 0.34
    1-chlorotetradecane 0.19
    n-nonane 0.08
    undecane 0.08
    tert-butylcyclohexane 0.18
    cyclooctane 0.14
    cyclopentanol 6.05
    tetrahydropyran 0.65
    tert-amyl methyl ether 0.77
    2,5,8-trioxanonane 18.11
    1-hexene 0.18
    2-isopropoxyethanol 6.37
    2,2,2-trifluoroethanol 60.05
    methyl butyrate 1.9

    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