Chlorphenesin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    104-29-0

    Molecular formula
    C9H11ClO3

    SMILES
    C1=CC(=CC=C1OCC(CO)O)Cl

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 43.22%
    Sweet 41.53%
    Floral 39.89%
    Odorless 30.32%
    Vanilla 28.62%
    Rose 27.03%
    Balsamic 26.49%
    Animal 25.41%
    Honey 24.25%
    Bitter 24.09%

     

    Flavor
    Sweet 67.14%
    Odorless 41.32%
    Bitter 39.57%
    Fruity 39.24%
    Mild 35.23%
    Creamy 26.41%
    Powdery 24.54%
    Sweet-like 23.89%
    Floral 21.6%
    Vanilla 21.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.56 (neutral)

    Molecular weight
    202.63 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    365°C

    Melting point expt.

    • 86–92
    • 78 °C

    Flash point

    • 169.46 ˚C est.

    Solubility expt.

    • 10000 mg/L
    • 1.04e+01 g/L

  • Synonyms

    • chlorphenesin
    • 104-29-0
    • 3-(4-Chlorophenoxy)-1,2-propanediol
    • 3-(4-chlorophenoxy)propane-1,2-diol
    • Chlorphenesinum
    • Chlorphenesine
    • Clorfenesina
    • 1,2-Propanediol, 3-(4-chlorophenoxy)-
    • 3-(p-Chlorophenoxy)-1,2-propanediol
    • Glycerol alpha-p-chlorophenyl ether
    • p-Chlorophenyl-alpha-glyceryl ether
    • 3-(p-Chlorophenoxy)propane-1,2-diol
    • I670DAL4SZ
    • DTXSID0049028
    • CHEBI:3642
    • DTXCID5028954
    • RefChem:57031
    • GlyTouCan:G61376RH
    • G61376RH
    • 203-192-6
    • Chlorophenesin
    • Gecophen
    • Demykon
    • p-Chlorophenyl glyceryl ether
    • Clorfenesina [INN-Spanish]
    • Chlorphenesine [INN-French]
    • Chlorphenesinum [INN-Latin]
    • MFCD00021990
    • NSC 6401
    • 1,2-PROPANEDIOL, 3-(p-CHLOROPHENOXY)-
    • 2-Chlorphenesin
    • Glycerol .alpha.-p-chlorophenyl ether
    • p-Chlorophenyl-.alpha.-glyceryl ether
    • NCGC00160584-01
    • 1,2-Propanediol, 3-(4-chlorophenoxy)- (9CI)
    • Gechophen
    • p-Chlorophenyl
    • Chlorphenesin [INN:BAN]
    • 3-(4-Chlorophenoxy)propane-1,2-diol;3-(4-Chlorophenoxy)propane-1,2-diol
    • alpha-Glyceryl ether
    • EINECS 203-192-6
    • UNII-I670DAL4SZ
    • BRN 2210845
    • 3-?(4-?Chlorophenoxy)?-?1,?2-?propanediol(Chlorphenesin)
    • AI3-24623
    • (+/-)-Chlorphenesin
    • Chlorphenesin (Standard)
    • Maybridge1_000170
    • CHLORPHENESIN [MI]
    • WLN: Q1YQ1OR DG
    • CHLORPHENESIN [INN]
    • MixCom1_000324
    • 1, 3-(p-chlorophenoxy)-
    • Oprea1_755443
    • SCHEMBL93836
    • CHLORPHENESIN [VANDF]
    • 1, 3-(4-chlorophenoxy)-
    • 4-06-00-00831 (Beilstein Handbook Reference)
    • CHLORPHENESIN [MART.]
    • SCHEMBL358790
    • CHLORPHENESIN [WHO-DD]
    • CHEMBL388751
    • orb1302802
    • SCHEMBL5100338
    • HY-A0133R
    • NSC6401
    • HMS3604N15
    • HMS5085C22
    • 3-p-Chlorophenoxy-1,2-propanediol
    • ALBB-025796
    • HY-A0133
    • MSK10488
    • Tox21_113554
    • AC-266
    • EBC-14344
    • s6442
    • SBB015061
    • 1-(p-chlorophenoxy)-2,3-propanediol
    • AKOS005203039
    • DB00856
    • FC11717
    • HS-0080
    • 3-(p-chlorophenoxy)-propane-1,2 diol
    • BP-20218
    • CAS-104-29-0
    • DA-51861
    • ST075161
    • SY058281
    • C3659
    • Chlorphenesin 100 microg/mL in Acetonitrile
    • CS-0017448
    • NS00008320
    • C07928
    • D71194
    • EN300-122624
    • F003642
    • SR-01000944964
    • Q5103226
    • SR-01000944964-1
    • BRD-A92262698-001-01-7
    • BRD-A92262698-001-02-5
    • Z995094004
    • 104-29-0

  • Applications

    Chlorphenesin (CAS 104-29-0) is primarily used as a pharmaceutical intermediate and, where applicable, as an active ingredient in the synthesis of chlorphenesin carbamate, a compound associated with muscle-relaxant formulations; it is also treated as a building block for organic synthesis in specialty chemical production and may be handled as a starting material in industrial manufacturing under appropriate safety and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 441.6
    methanol 717.38
    isopropanol 276.65
    water 25.55
    ethyl acetate 208.86
    n-propanol 252.95
    acetone 538.14
    n-butanol 188.98
    acetonitrile 232.02
    DMF 448.01
    toluene 14.48
    isobutanol 133.15
    1,4-dioxane 650.78
    methyl acetate 271.12
    THF 866.43
    2-butanone 252.61
    n-pentanol 167.34
    sec-butanol 197.66
    n-hexane 1.39
    ethylene glycol 350.3
    NMP 178.36
    cyclohexane 8.2
    DMSO 1188.71
    n-butyl acetate 89.13
    n-octanol 51.29
    chloroform 62.29
    n-propyl acetate 154.31
    acetic acid 668.92
    dichloromethane 92.83
    cyclohexanone 191.08
    propylene glycol 318.94
    isopropyl acetate 90.81
    DMAc 732.27
    2-ethoxyethanol 660.86
    isopentanol 144.15
    n-heptane 7.08
    ethyl formate 173.02
    1,2-dichloroethane 75.85
    n-hexanol 81.7
    2-methoxyethanol 884.74
    isobutyl acetate 70.57
    tetrachloromethane 5.51
    n-pentyl acetate 50.73
    transcutol 916.12
    n-heptanol 49.79
    ethylbenzene 12.7
    MIBK 89.88
    2-propoxyethanol 253.53
    tert-butanol 390.06
    MTBE 161.35
    2-butoxyethanol 153.39
    propionic acid 196.44
    o-xylene 17.94
    formic acid 533.9
    diethyl ether 107.32
    m-xylene 14.45
    p-xylene 18.83
    chlorobenzene 19.33
    dimethyl carbonate 84.99
    n-octane 3.26
    formamide 846.97
    cyclopentanone 245.68
    2-pentanone 176.55
    anisole 98.07
    cyclopentyl methyl ether 134.84
    gamma-butyrolactone 276.96
    1-methoxy-2-propanol 448.41
    pyridine 144.96
    3-pentanone 93.63
    furfural 258.6
    n-dodecane 3.17
    diethylene glycol 352.47
    diisopropyl ether 24.56
    tert-amyl alcohol 261.17
    acetylacetone 228.27
    n-hexadecane 3.41
    acetophenone 106.87
    methyl propionate 153.81
    isopentyl acetate 77.12
    trichloroethylene 139.69
    n-nonanol 47.56
    cyclohexanol 137.15
    benzyl alcohol 116.29
    2-ethylhexanol 50.63
    isooctanol 42.95
    dipropyl ether 66.46
    1,2-dichlorobenzene 21.99
    ethyl lactate 102.3
    propylene carbonate 132.8
    n-methylformamide 357.38
    2-pentanol 110.48
    n-pentane 2.23
    1-propoxy-2-propanol 176.1
    1-methoxy-2-propyl acetate 125.6
    2-(2-methoxypropoxy) propanol 175.66
    mesitylene 12.0
    ε-caprolactone 180.61
    p-cymene 17.31
    epichlorohydrin 383.21
    1,1,1-trichloroethane 33.41
    2-aminoethanol 422.31
    morpholine-4-carbaldehyde 486.62
    sulfolane 285.49
    2,2,4-trimethylpentane 3.77
    2-methyltetrahydrofuran 288.44
    n-hexyl acetate 65.02
    isooctane 2.53
    2-(2-butoxyethoxy)ethanol 240.32
    sec-butyl acetate 78.54
    tert-butyl acetate 101.28
    decalin 3.92
    glycerin 452.29
    diglyme 513.07
    acrylic acid 197.52
    isopropyl myristate 33.35
    n-butyric acid 222.17
    acetyl acetate 114.93
    di(2-ethylhexyl) phthalate 37.92
    ethyl propionate 91.9
    nitromethane 847.3
    1,2-diethoxyethane 185.35
    benzonitrile 61.47
    trioctyl phosphate 28.52
    1-bromopropane 26.28
    gamma-valerolactone 363.29
    n-decanol 37.95
    triethyl phosphate 49.38
    4-methyl-2-pentanol 55.6
    propionitrile 102.72
    vinylene carbonate 114.49
    1,1,2-trichlorotrifluoroethane 305.95
    DMS 67.55
    cumene 12.42
    2-octanol 31.52
    2-hexanone 127.55
    octyl acetate 44.26
    limonene 28.59
    1,2-dimethoxyethane 737.53
    ethyl orthosilicate 48.13
    tributyl phosphate 35.54
    diacetone alcohol 200.84
    N,N-dimethylaniline 70.33
    acrylonitrile 148.86
    aniline 65.04
    1,3-propanediol 469.8
    bromobenzene 13.76
    dibromomethane 38.67
    1,1,2,2-tetrachloroethane 108.82
    2-methyl-cyclohexyl acetate 68.59
    tetrabutyl urea 59.93
    diisobutyl methanol 35.55
    2-phenylethanol 75.37
    styrene 16.96
    dioctyl adipate 65.91
    dimethyl sulfate 142.32
    ethyl butyrate 92.88
    methyl lactate 137.37
    butyl lactate 69.09
    diethyl carbonate 66.54
    propanediol butyl ether 174.41
    triethyl orthoformate 74.89
    p-tert-butyltoluene 18.47
    methyl 4-tert-butylbenzoate 87.37
    morpholine 715.07
    tert-butylamine 125.36
    n-dodecanol 30.97
    dimethoxymethane 384.49
    ethylene carbonate 107.33
    cyrene 156.88
    2-ethoxyethyl acetate 100.3
    2-ethylhexyl acetate 51.38
    1,2,4-trichlorobenzene 34.78
    4-methylpyridine 98.31
    dibutyl ether 53.76
    2,6-dimethyl-4-heptanol 35.55
    DEF 252.99
    dimethyl isosorbide 208.41
    tetrachloroethylene 57.9
    eugenol 97.39
    triacetin 115.75
    span 80 115.15
    1,4-butanediol 252.6
    1,1-dichloroethane 43.17
    2-methyl-1-pentanol 120.37
    methyl formate 271.51
    2-methyl-1-butanol 131.77
    n-decane 4.74
    butyronitrile 104.21
    3,7-dimethyl-1-octanol 53.04
    1-chlorooctane 16.73
    1-chlorotetradecane 8.49
    n-nonane 4.23
    undecane 3.73
    tert-butylcyclohexane 3.73
    cyclooctane 3.57
    cyclopentanol 169.83
    tetrahydropyran 264.34
    tert-amyl methyl ether 116.77
    2,5,8-trioxanonane 356.96
    1-hexene 8.6
    2-isopropoxyethanol 331.24
    2,2,2-trifluoroethanol 199.05
    methyl butyrate 153.89

    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