Diazepam

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  • Identifiers

    CAS number
    439-14-5

    Molecular formula
    C16H13ClN2O

    SMILES
    CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 31.26%
    Floral 29.81%
    Grape 28.44%
    Neroli 28.33%
    Animal 27.24%
    Sweet 26.05%
    Fruity 25.65%
    Bitter 24.94%
    Honey 23.3%
    Powdery 22.31%

     

    Flavor
    Bitter 88.47%
    Odorless 23.95%
    Very strong 20.8%
    Nitrile 20.63%
    Indole 20.43%
    Cedarleaf 20.08%
    Cereal 19.76%
    Bread crust 19.52%
    Lovage 19.02%
    Moth ball 19.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.23 (neutral)

    Molecular weight
    284.74 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    502°C

    Melting point expt.

    • 257 to 259 °F (NTP, 1992)
    • 125-126
    • 132 °C
    • 125 - 126 °C

    Flash point

    • 247.52 ˚C est.

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • 50 mg/L (at 25 °C)
    • 1 g/2 mL chloroform; 1 g/39 mL ether
    • Sparingly soluble in propylene glycol; approx 62.5 mg/mL alcohol at 25 °C
    • Soluble in DMF benzene, acetone
    • One gram of diazepam dissolves in about 350 mL of water, in approximately 15 mL of 95% ethanol, or in approximately 2 mL of chloroform.
    • In water, 66 mg/L at 25 °C
    • 1.22e-02 g/L

  • Synonyms

    • diazepam
    • 439-14-5
    • Valium
    • Ansiolisina
    • Diazemuls
    • Alboral
    • Apaurin
    • Faustan
    • Relanium
    • Seduxen
    • Sibazon
    • Stesolid
    • Methyldiazepinone
    • Ansiolin
    • Apozepam
    • Atensine
    • Bensedin
    • Bialzepam
    • Calmocitene
    • Calmpose
    • Ceregulart
    • Condition
    • Diacepan
    • Diazepan
    • Diazetard
    • Dipezona
    • Domalium
    • Kiatrium
    • Liberetas
    • Neurolytril
    • Paranten
    • Quetinil
    • Quiatril
    • Quievita
    • Relaminal
    • Renborin
    • Ruhsitus
    • Seduksen
    • Serenack
    • Serenamin
    • Serenzin
    • Stesolin
    • Tensopam
    • Tranimul
    • Tranqdyn
    • Tranquirit
    • Unisedil
    • Valitran
    • Valrelease
    • Aliseum
    • Amiprol
    • Armonil
    • Assival
    • Atilen
    • Cercine
    • Dialag
    • Diapam
    • Diastat
    • Dienpax
    • Duksen
    • Eridan
    • Eurosan
    • Freudal
    • Frustan
    • Gihitan
    • Lembrol
    • Levium
    • Morosan
    • Paxate
    • Plidan
    • Saromet
    • Sedipam
    • Setonil
    • Sonacon
    • Umbrium
    • Vatran
    • Velium
    • Duxen
    • Lamra
    • Paxel
    • Solis
    • Valeo
    • Vival
    • Vivol
    • Zipan
    • Noan
    • Usempax ap
    • Methyl diazepinone
    • Centrazepam
    • Gewacalm
    • Q-pam
    • Tranquase
    • Valaxona
    • Valiquid
    • Dialar
    • Evacalm
    • Horizon
    • Novazam
    • Paceum
    • Dizac
    • La-Iii
    • Relax
    • LA III
    • An-Ding
    • e-Pam
    • Kabivitrum
    • Servizepam
    • Antenex
    • Arzepam
    • Drenian
    • Jinpanfan
    • Kratium
    • Nellium
    • Nerozen
    • Zepaxid
    • Diapax
    • Dipam
    • Doval
    • Ducene
    • Paxum
    • Sipam
    • Vazen
    • Apo-diazepam
    • Diazepam Intensol
    • Placidox 5
    • Ansilive
    • Anxicalm
    • Anxionil

  • Applications

    Diazepam is a benzodiazepine that is primarily used as an active pharmaceutical ingredient (API) in prescription medications. In research and development, it is used to study pharmacokinetics and biological effects in laboratory settings. Additionally, diazepam is employed as an analytical reference material to develop and validate quality-control methods, such as HPLC or GC, for drug analysis workflows. Because it is a controlled substance, its handling, storage, and distribution are subject to regulatory controls and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 21.72
    methanol 35.38
    isopropanol 12.33
    water 0.03
    ethyl acetate 65.0
    n-propanol 22.3
    acetone 95.55
    n-butanol 19.59
    acetonitrile 41.86
    DMF 385.07
    toluene 75.12
    isobutanol 16.11
    1,4-dioxane 158.13
    methyl acetate 89.69
    THF 247.1
    2-butanone 111.03
    n-pentanol 22.6
    sec-butanol 14.29
    n-hexane 0.34
    ethylene glycol 14.18
    NMP 290.7
    cyclohexane 1.43
    DMSO 176.27
    n-butyl acetate 43.55
    n-octanol 7.43
    chloroform 378.52
    n-propyl acetate 50.41
    acetic acid 70.07
    dichloromethane 403.04
    cyclohexanone 159.69
    propylene glycol 11.01
    isopropyl acetate 35.91
    DMAc 329.58
    2-ethoxyethanol 72.36
    isopentanol 19.96
    n-heptane 0.86
    ethyl formate 72.98
    1,2-dichloroethane 183.55
    n-hexanol 20.02
    2-methoxyethanol 97.7
    isobutyl acetate 33.04
    tetrachloromethane 16.27
    n-pentyl acetate 30.67
    transcutol 146.98
    n-heptanol 14.31
    ethylbenzene 22.3
    MIBK 34.92
    2-propoxyethanol 65.36
    tert-butanol 19.22
    MTBE 19.12
    2-butoxyethanol 44.78
    propionic acid 39.88
    o-xylene 26.54
    formic acid 42.44
    diethyl ether 23.77
    m-xylene 26.5
    p-xylene 27.77
    chlorobenzene 99.59
    dimethyl carbonate 78.94
    n-octane 0.42
    formamide 83.31
    cyclopentanone 234.63
    2-pentanone 61.09
    anisole 73.13
    cyclopentyl methyl ether 55.18
    gamma-butyrolactone 253.74
    1-methoxy-2-propanol 53.69
    pyridine 276.93
    3-pentanone 57.6
    furfural 309.34
    n-dodecane 0.56
    diethylene glycol 69.47
    diisopropyl ether 6.11
    tert-amyl alcohol 17.04
    acetylacetone 100.78
    n-hexadecane 0.67
    acetophenone 78.9
    methyl propionate 73.26
    isopentyl acetate 38.87
    trichloroethylene 503.76
    n-nonanol 9.08
    cyclohexanol 25.71
    benzyl alcohol 78.33
    2-ethylhexanol 15.82
    isooctanol 13.34
    dipropyl ether 18.13
    1,2-dichlorobenzene 80.16
    ethyl lactate 37.94
    propylene carbonate 117.76
    n-methylformamide 132.74
    2-pentanol 10.21
    n-pentane 0.35
    1-propoxy-2-propanol 39.83
    1-methoxy-2-propyl acetate 61.07
    2-(2-methoxypropoxy) propanol 45.95
    mesitylene 11.58
    ε-caprolactone 118.43
    p-cymene 13.11
    epichlorohydrin 336.59
    1,1,1-trichloroethane 86.51
    2-aminoethanol 21.83
    morpholine-4-carbaldehyde 272.05
    sulfolane 234.23
    2,2,4-trimethylpentane 0.72
    2-methyltetrahydrofuran 99.03
    n-hexyl acetate 27.95
    isooctane 0.49
    2-(2-butoxyethoxy)ethanol 57.71
    sec-butyl acetate 33.11
    tert-butyl acetate 35.49
    decalin 1.58
    glycerin 32.5
    diglyme 135.44
    acrylic acid 59.62
    isopropyl myristate 14.24
    n-butyric acid 50.99
    acetyl acetate 59.26
    di(2-ethylhexyl) phthalate 25.52
    ethyl propionate 44.26
    nitromethane 189.82
    1,2-diethoxyethane 49.5
    benzonitrile 90.96
    trioctyl phosphate 14.42
    1-bromopropane 39.22
    gamma-valerolactone 305.36
    n-decanol 7.57
    triethyl phosphate 28.78
    4-methyl-2-pentanol 9.88
    propionitrile 44.14
    vinylene carbonate 144.13
    1,1,2-trichlorotrifluoroethane 213.24
    DMS 55.33
    cumene 13.13
    2-octanol 8.02
    2-hexanone 48.72
    octyl acetate 18.77
    limonene 15.38
    1,2-dimethoxyethane 141.43
    ethyl orthosilicate 25.66
    tributyl phosphate 17.86
    diacetone alcohol 47.88
    N,N-dimethylaniline 39.99
    acrylonitrile 85.43
    aniline 86.09
    1,3-propanediol 30.85
    bromobenzene 104.21
    dibromomethane 155.63
    1,1,2,2-tetrachloroethane 272.12
    2-methyl-cyclohexyl acetate 36.92
    tetrabutyl urea 25.02
    diisobutyl methanol 10.08
    2-phenylethanol 56.28
    styrene 35.51
    dioctyl adipate 28.53
    dimethyl sulfate 122.69
    ethyl butyrate 39.44
    methyl lactate 52.22
    butyl lactate 30.79
    diethyl carbonate 36.09
    propanediol butyl ether 29.38
    triethyl orthoformate 33.57
    p-tert-butyltoluene 11.62
    methyl 4-tert-butylbenzoate 46.72
    morpholine 160.98
    tert-butylamine 8.48
    n-dodecanol 6.14
    dimethoxymethane 140.37
    ethylene carbonate 102.48
    cyrene 83.85
    2-ethoxyethyl acetate 60.58
    2-ethylhexyl acetate 32.01
    1,2,4-trichlorobenzene 113.76
    4-methylpyridine 196.88
    dibutyl ether 11.87
    2,6-dimethyl-4-heptanol 10.08
    DEF 97.52
    dimethyl isosorbide 90.47
    tetrachloroethylene 162.79
    eugenol 57.36
    triacetin 49.45
    span 80 35.52
    1,4-butanediol 19.58
    1,1-dichloroethane 102.76
    2-methyl-1-pentanol 23.44
    methyl formate 127.1
    2-methyl-1-butanol 19.34
    n-decane 0.74
    butyronitrile 37.74
    3,7-dimethyl-1-octanol 10.48
    1-chlorooctane 5.32
    1-chlorotetradecane 2.93
    n-nonane 0.53
    undecane 0.64
    tert-butylcyclohexane 1.28
    cyclooctane 0.44
    cyclopentanol 33.4
    tetrahydropyran 95.14
    tert-amyl methyl ether 18.57
    2,5,8-trioxanonane 91.12
    1-hexene 4.34
    2-isopropoxyethanol 48.1
    2,2,2-trifluoroethanol 45.76
    methyl butyrate 61.28

    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