Adiponitrile

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  • Identifiers

    CAS number
    111-69-3

    Molecular formula
    C6H8N2

    SMILES
    C(CCC#N)CC#N

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 70.35%
    Sweet 56.43%
    Fresh 48.38%
    Citrus 47.43%
    Waxy 41.99%
    Aldehydic 31.56%
    Rose 29.7%
    Metallic 26.12%
    Fatty 24.14%
    Lemon 24.07%

     

    Flavor
    Bitter 43.94%
    Odorless 24.16%
    Nitrile 19.22%
    Bland 18.62%
    Rotten 17.15%
    Cedarleaf 16.83%
    Oriental 16.79%
    Scallion 16.71%
    Glue 16.7%
    Bloody 16.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    7.45 (neutral)

    Molecular weight
    108.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 36.1 °F (EPA, 1998)
    • 1-3 °C
    • 1 °C
    • 34 °F

    Boiling point

    • 563 °F at 760 mmHg (EPA, 1998)
    • 295 °C @ 760 mm Hg
    • 295 °C
    • 563 °F

    Flash point

    • 142.49 ˚C est.
    • 199.4 °F (EPA, 1998)
    • 93 °C
    • 200 °F (93 °C) (OPEN CUP)
    • 159 °C c.c.
    • 199 °F (open cup)
    • (oc) 199 °F

    Solubility expt.

    • 50 to 100 mg/mL at 73 °F (NTP, 1992)
    • Sol in alc, chloroform
    • Sol in methanol, ethanol, chloroalkanes, and aromatics but has low solubility in carbon disulfide, ethyl ether, and aliphatic hydrocarbons.
    • In water, 8.0X10+4 mg/l @ 20 °C.
    • Solubility in water, g/l at 20 °C: 50-100 (good)
    • 4.5%

  • Synonyms

    • ADIPONITRILE
    • Hexanedinitrile
    • 1,4-Dicyanobutane
    • 111-69-3
    • Adipyldinitrile
    • Adipodinitrile
    • Adipic acid dinitrile
    • Tetramethylene dicyanide
    • Nitrile adipico
    • Tetramethylene cyanide
    • Adipic acid nitrile
    • Hexanedioic acid, dinitrile
    • NSC 7617
    • MFCD00001975
    • SYT33B891I
    • DTXSID3021936
    • NSC-7617
    • Adipinsaeuredinitril
    • DTXCID201936
    • Nitrile adipico [Italian]
    • Adipinsaeuredinitril [German]
    • CAS-111-69-3
    • CCRIS 4570
    • HSDB 627
    • EINECS 203-896-3
    • Hexanedioic acid dinitrile
    • UN2205
    • BRN 1740005
    • UNII-SYT33B891I
    • Adipic dinitrile
    • AI3-11080
    • EINECS 270-153-8
    • Adiponitrile, 99%
    • hexane-1,6-dinitrile
    • ADIPONITRILE [MI]
    • BUTANEDICARBONITRILE
    • WLN: NC4CN
    • ADIPONITRILE [HSDB]
    • EC 203-896-3
    • SCHEMBL59340
    • 4-02-00-01975 (Beilstein Handbook Reference)
    • MLS002415709
    • CHEMBL2132938
    • NSC7617
    • HMS2268I10
    • Tox21_202183
    • Tox21_300026
    • Adiponitrile [UN2205] [Poison]
    • AKOS009031175
    • UN 2205
    • NCGC00090882-01
    • NCGC00090882-02
    • NCGC00090882-03
    • NCGC00254080-01
    • NCGC00259732-01
    • MS-20979
    • SMR001252282
    • A0168
    • NS00003321
    • EN300-21593
    • Q84062
    • Adiponitrile, >99%, acid <200 ppm, H2O <100 ppm
    • F1908-0128
    • InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H

  • Applications

    Adiponitrile (CAS 111-69-3) is primarily used as an industrial intermediate to manufacture hexamethylenediamine (HMDA) by catalytic hydrogenation; HMDA is a key monomer for nylon 6,6 polymers and related polyamides, supporting nylon-based materials in automotive, electronics, and consumer plastics. It also serves as a building block for other diamine-based polymers and copolymers, contributing to polyamide materials used in coatings, adhesives, and specialty plastics. Additionally, HMDA derived from adiponitrile can be used as a curing agent or precursor for diamine derivatives in epoxy resin formulations, illustrating its role in polymer-related applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 59.17
    methanol 131.59
    isopropanol 41.77
    water 5.67
    ethyl acetate 96.18
    n-propanol 48.44
    acetone 247.15
    n-butanol 37.81
    acetonitrile 146.76
    DMF 714.85
    toluene 45.59
    isobutanol 36.94
    1,4-dioxane 187.49
    methyl acetate 147.64
    THF 223.7
    2-butanone 141.29
    n-pentanol 31.12
    sec-butanol 34.02
    n-hexane 10.85
    ethylene glycol 77.75
    NMP 626.7
    cyclohexane 20.8
    DMSO 496.66
    n-butyl acetate 76.56
    n-octanol 37.43
    chloroform 429.88
    n-propyl acetate 69.61
    acetic acid 178.61
    dichloromethane 358.09
    cyclohexanone 232.56
    propylene glycol 65.55
    isopropyl acetate 57.74
    DMAc 460.44
    2-ethoxyethanol 69.16
    isopentanol 30.25
    n-heptane 12.21
    ethyl formate 107.85
    1,2-dichloroethane 214.77
    n-hexanol 43.96
    2-methoxyethanol 143.71
    isobutyl acetate 45.39
    tetrachloromethane 74.36
    n-pentyl acetate 58.2
    transcutol 185.09
    n-heptanol 30.09
    ethylbenzene 28.65
    MIBK 52.05
    2-propoxyethanol 93.01
    tert-butanol 50.72
    MTBE 42.01
    2-butoxyethanol 63.3
    propionic acid 150.36
    o-xylene 39.45
    formic acid 103.96
    diethyl ether 45.8
    m-xylene 30.73
    p-xylene 47.29
    chlorobenzene 152.32
    dimethyl carbonate 105.96
    n-octane 7.04
    formamide 140.74
    cyclopentanone 378.73
    2-pentanone 89.87
    anisole 80.61
    cyclopentyl methyl ether 88.39
    gamma-butyrolactone 442.57
    1-methoxy-2-propanol 100.08
    pyridine 232.84
    3-pentanone 97.24
    furfural 439.74
    n-dodecane 7.14
    diethylene glycol 108.55
    diisopropyl ether 17.7
    tert-amyl alcohol 39.01
    acetylacetone 187.43
    n-hexadecane 8.08
    acetophenone 102.97
    methyl propionate 122.71
    isopentyl acetate 66.51
    trichloroethylene 501.1
    n-nonanol 33.66
    cyclohexanol 55.7
    benzyl alcohol 62.56
    2-ethylhexanol 35.05
    isooctanol 26.5
    dipropyl ether 46.09
    1,2-dichlorobenzene 165.75
    ethyl lactate 62.95
    propylene carbonate 228.07
    n-methylformamide 275.17
    2-pentanol 25.0
    n-pentane 7.29
    1-propoxy-2-propanol 71.29
    1-methoxy-2-propyl acetate 93.17
    2-(2-methoxypropoxy) propanol 79.91
    mesitylene 24.93
    ε-caprolactone 173.86
    p-cymene 30.94
    epichlorohydrin 254.83
    1,1,1-trichloroethane 222.25
    2-aminoethanol 71.69
    morpholine-4-carbaldehyde 386.28
    sulfolane 634.1
    2,2,4-trimethylpentane 5.39
    2-methyltetrahydrofuran 123.45
    n-hexyl acetate 82.2
    isooctane 3.82
    2-(2-butoxyethoxy)ethanol 89.87
    sec-butyl acetate 42.15
    tert-butyl acetate 64.24
    decalin 12.75
    glycerin 116.68
    diglyme 200.93
    acrylic acid 215.12
    isopropyl myristate 37.48
    n-butyric acid 120.02
    acetyl acetate 113.01
    di(2-ethylhexyl) phthalate 50.83
    ethyl propionate 69.93
    nitromethane 435.24
    1,2-diethoxyethane 65.67
    benzonitrile 130.36
    trioctyl phosphate 36.4
    1-bromopropane 75.5
    gamma-valerolactone 342.24
    n-decanol 26.5
    triethyl phosphate 54.42
    4-methyl-2-pentanol 17.46
    propionitrile 104.63
    vinylene carbonate 258.74
    1,1,2-trichlorotrifluoroethane 341.22
    DMS 124.76
    cumene 24.65
    2-octanol 23.0
    2-hexanone 69.17
    octyl acetate 50.88
    limonene 42.55
    1,2-dimethoxyethane 149.82
    ethyl orthosilicate 45.89
    tributyl phosphate 43.75
    diacetone alcohol 83.65
    N,N-dimethylaniline 66.38
    acrylonitrile 193.83
    aniline 75.96
    1,3-propanediol 69.84
    bromobenzene 161.61
    dibromomethane 208.28
    1,1,2,2-tetrachloroethane 400.85
    2-methyl-cyclohexyl acetate 66.96
    tetrabutyl urea 66.86
    diisobutyl methanol 25.83
    2-phenylethanol 63.4
    styrene 46.99
    dioctyl adipate 66.85
    dimethyl sulfate 258.09
    ethyl butyrate 70.14
    methyl lactate 110.87
    butyl lactate 62.26
    diethyl carbonate 59.87
    propanediol butyl ether 70.18
    triethyl orthoformate 53.03
    p-tert-butyltoluene 30.51
    methyl 4-tert-butylbenzoate 95.57
    morpholine 172.14
    tert-butylamine 32.73
    n-dodecanol 22.36
    dimethoxymethane 169.18
    ethylene carbonate 175.51
    cyrene 114.18
    2-ethoxyethyl acetate 76.41
    2-ethylhexyl acetate 54.0
    1,2,4-trichlorobenzene 190.4
    4-methylpyridine 170.4
    dibutyl ether 40.74
    2,6-dimethyl-4-heptanol 25.83
    DEF 148.76
    dimethyl isosorbide 147.86
    tetrachloroethylene 280.73
    eugenol 93.93
    triacetin 118.12
    span 80 80.43
    1,4-butanediol 39.43
    1,1-dichloroethane 181.27
    2-methyl-1-pentanol 26.7
    methyl formate 239.1
    2-methyl-1-butanol 30.05
    n-decane 10.2
    butyronitrile 77.62
    3,7-dimethyl-1-octanol 33.7
    1-chlorooctane 32.69
    1-chlorotetradecane 17.64
    n-nonane 10.02
    undecane 8.23
    tert-butylcyclohexane 11.07
    cyclooctane 7.13
    cyclopentanol 89.23
    tetrahydropyran 113.9
    tert-amyl methyl ether 35.09
    2,5,8-trioxanonane 149.22
    1-hexene 26.01
    2-isopropoxyethanol 49.3
    2,2,2-trifluoroethanol 123.84
    methyl butyrate 101.97

    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