(+-)-Homocysteine

Overview IFRA Request a quote

  • Identifiers

    CAS number
    454-29-5

    Molecular formula
    C4H9NO2S

    SMILES
    C(CS)C(C(=O)O)N

    Safety labels

  • Odor profile

    Fragrance
    Meaty 61.47%
    Sulfurous 61.46%
    Savory 48.62%
    Odorless 44.19%
    Roasted 35.27%
    Cooked 29.94%
    Onion 26.97%
    Beefy 24.06%
    Cheesy 23.59%
    Alliaceous 22.41%

     

    Flavor
    Odorless 58.06%
    Sulfury 36.87%
    Mild 34.67%
    Sulfurous 32.71%
    Roasted 25.16%
    Bland 24.99%
    Cooked 24.38%
    Faint 22.65%
    Sweet-like 22.25%
    Yeast 22.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -3.4

    pKa est.
    7.08 (neutral)

    Molecular weight
    135.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    292°C

    Flash point

    • 124.98 ˚C est.

  • Synonyms

    • DL-Homocysteine
    • 454-29-5
    • D,L-Homocysteine
    • Homocysteine, dl-
    • (+-)-Homocysteine
    • USAF B-12
    • DL-2-Amino-4-mercaptobutyric acid
    • Butyric acid, 2-amino-4-mercapto-, DL-
    • S7IJP4A89K
    • NSC-206252
    • DTXSID70859946
    • 2-azaniumyl-4-sulfanylbutanoate
    • RefChem:1049035
    • DTXCID80201538
    • 207-222-9
    • 2-Amino-4-mercaptobutanoic acid
    • (+/-)-Homocysteine
    • 454-28-4
    • MFCD00004898
    • DL-Homocysteine, 90%
    • DL-Homocysteine (free base)
    • DL-Homocysteine, 90per cent
    • EINECS 207-222-9
    • UNII-S7IJP4A89K
    • NSC 206252
    • BRN 5493225
    • Homocysteine #
    • 2-amino-4-sulfanyl-butanoic acid
    • Arginine Impurity 15
    • bmse000430
    • Butyric acid, 2-amino-4-mercapto-, DL- (9CI)
    • SCHEMBL35836
    • CHEMBL310604
    • orb1302501
    • BDBM86202
    • CAS_778
    • MSK8328
    • NSC_778
    • HOMOCYSTEINE DL-FORM [MI]
    • NSC43117
    • DL-Homocysteine, analytical standard
    • NSC118376
    • NSC206252
    • s2994
    • XH1557
    • AKOS009156824
    • DL-Homocysteine, >=95% (titration)
    • CS-W021561
    • EBC-616035
    • FH38656
    • HY-W040821
    • AS-56604
    • SY051632
    • DB-020435
    • DB-050655
    • H0159
    • NS00014832
    • ST51016083
    • EN300-49129
    • C05330
    • D90809
    • 454H295
    • F235847
    • Q192466
    • 1C51025E-77A8-4D48-8DC1-692A15D7F9D4
    • 454-29-5

  • Applications

    (+-)-Homocysteine is primarily used in biochemical research as a reagent and substrate to study sulfur amino acid metabolism and the transsulfuration pathway, including enzyme assays for cystathionine beta-synthase and related enzymes. It also serves as an analytical standard or calibrant for quantifying homocysteine in LC/MS or LC-UV methods. In synthetic chemistry, it provides a thiol-containing building block for preparing derivatives related to methionine and sulfur-containing compounds. In coordination chemistry and materials research, its thiol functionality enables exploration of metal complex formation and sensor or functional-material development. In redox chemistry, the molecule is used in in vitro studies of thiol/disulfide redox behavior. Availability is typically racemic and, as with all chemicals, subject to local regulations and handling requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.02
    methanol 4.35
    isopropanol 0.57
    water 202.49
    ethyl acetate 0.39
    n-propanol 0.43
    acetone 2.73
    n-butanol 0.26
    acetonitrile 0.22
    DMF 8.86
    toluene 0.13
    isobutanol 0.32
    1,4-dioxane 0.9
    methyl acetate 0.34
    THF 1.66
    2-butanone 0.56
    n-pentanol 0.35
    sec-butanol 0.33
    n-hexane 0.06
    ethylene glycol 28.86
    NMP 29.84
    cyclohexane 0.08
    DMSO 51.82
    n-butyl acetate 0.65
    n-octanol 0.7
    chloroform 0.13
    n-propyl acetate 0.35
    acetic acid 16.66
    dichloromethane 0.14
    cyclohexanone 2.27
    propylene glycol 8.81
    isopropyl acetate 0.51
    DMAc 12.54
    2-ethoxyethanol 4.68
    isopentanol 0.45
    n-heptane 0.15
    ethyl formate 0.91
    1,2-dichloroethane 0.17
    n-hexanol 1.01
    2-methoxyethanol 7.99
    isobutyl acetate 0.27
    tetrachloromethane 0.21
    n-pentyl acetate 0.76
    transcutol 9.77
    n-heptanol 1.28
    ethylbenzene 0.17
    MIBK 0.84
    2-propoxyethanol 5.99
    tert-butanol 1.62
    MTBE 0.27
    2-butoxyethanol 5.13
    propionic acid 2.7
    o-xylene 0.42
    formic acid 90.22
    diethyl ether 0.11
    m-xylene 0.39
    p-xylene 0.26
    chlorobenzene 0.13
    dimethyl carbonate 0.76
    n-octane 0.09
    formamide 36.34
    cyclopentanone 3.46
    2-pentanone 0.63
    anisole 0.37
    cyclopentyl methyl ether 0.67
    gamma-butyrolactone 4.61
    1-methoxy-2-propanol 4.5
    pyridine 0.44
    3-pentanone 0.46
    furfural 9.78
    n-dodecane 0.06
    diethylene glycol 22.09
    diisopropyl ether 0.18
    tert-amyl alcohol 1.18
    acetylacetone 3.5
    n-hexadecane 0.07
    acetophenone 1.36
    methyl propionate 0.5
    isopentyl acetate 0.84
    trichloroethylene 0.37
    n-nonanol 0.75
    cyclohexanol 0.64
    benzyl alcohol 1.15
    2-ethylhexanol 0.82
    isooctanol 1.18
    dipropyl ether 0.36
    1,2-dichlorobenzene 0.28
    ethyl lactate 1.9
    propylene carbonate 2.53
    n-methylformamide 4.7
    2-pentanol 0.24
    n-pentane 0.03
    1-propoxy-2-propanol 3.65
    1-methoxy-2-propyl acetate 2.17
    2-(2-methoxypropoxy) propanol 7.33
    mesitylene 0.5
    ε-caprolactone 2.28
    p-cymene 0.51
    epichlorohydrin 1.08
    1,1,1-trichloroethane 0.16
    2-aminoethanol 11.72
    morpholine-4-carbaldehyde 15.49
    sulfolane 27.31
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 0.62
    n-hexyl acetate 0.97
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 8.29
    sec-butyl acetate 0.29
    tert-butyl acetate 1.11
    decalin 0.09
    glycerin 36.82
    diglyme 10.15
    acrylic acid 6.29
    isopropyl myristate 0.57
    n-butyric acid 1.75
    acetyl acetate 0.93
    di(2-ethylhexyl) phthalate 2.2
    ethyl propionate 0.35
    nitromethane 8.87
    1,2-diethoxyethane 0.66
    benzonitrile 0.5
    trioctyl phosphate 1.59
    1-bromopropane 0.05
    gamma-valerolactone 8.93
    n-decanol 0.65
    triethyl phosphate 1.02
    4-methyl-2-pentanol 0.48
    propionitrile 0.12
    vinylene carbonate 2.04
    1,1,2-trichlorotrifluoroethane 11.11
    DMS 1.17
    cumene 0.29
    2-octanol 0.68
    2-hexanone 0.48
    octyl acetate 0.86
    limonene 0.57
    1,2-dimethoxyethane 2.75
    ethyl orthosilicate 0.87
    tributyl phosphate 1.33
    diacetone alcohol 5.56
    N,N-dimethylaniline 0.89
    acrylonitrile 0.32
    aniline 0.39
    1,3-propanediol 5.75
    bromobenzene 0.09
    dibromomethane 0.1
    1,1,2,2-tetrachloroethane 0.48
    2-methyl-cyclohexyl acetate 1.55
    tetrabutyl urea 2.46
    diisobutyl methanol 0.92
    2-phenylethanol 1.79
    styrene 0.12
    dioctyl adipate 1.24
    dimethyl sulfate 4.24
    ethyl butyrate 0.62
    methyl lactate 3.9
    butyl lactate 2.77
    diethyl carbonate 0.47
    propanediol butyl ether 6.76
    triethyl orthoformate 0.75
    p-tert-butyltoluene 0.58
    methyl 4-tert-butylbenzoate 4.88
    morpholine 0.89
    tert-butylamine 0.49
    n-dodecanol 0.54
    dimethoxymethane 2.19
    ethylene carbonate 1.25
    cyrene 14.78
    2-ethoxyethyl acetate 1.45
    2-ethylhexyl acetate 0.58
    1,2,4-trichlorobenzene 0.44
    4-methylpyridine 0.39
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.92
    DEF 1.36
    dimethyl isosorbide 11.78
    tetrachloroethylene 0.84
    eugenol 6.4
    triacetin 2.92
    span 80 7.56
    1,4-butanediol 4.2
    1,1-dichloroethane 0.07
    2-methyl-1-pentanol 0.57
    methyl formate 4.7
    2-methyl-1-butanol 0.33
    n-decane 0.08
    butyronitrile 0.12
    3,7-dimethyl-1-octanol 0.81
    1-chlorooctane 0.17
    1-chlorotetradecane 0.11
    n-nonane 0.08
    undecane 0.07
    tert-butylcyclohexane 0.1
    cyclooctane 0.08
    cyclopentanol 1.18
    tetrahydropyran 0.21
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 11.77
    1-hexene 0.08
    2-isopropoxyethanol 2.73
    2,2,2-trifluoroethanol 13.5
    methyl butyrate 0.53

    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