2-n-Octyl-4-isothiazolin-3-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    26530-20-1

    Molecular formula
    C11H19NOS

    SMILES
    CCCCCCCCN1C(=O)C=CS1

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fatty 50.18%
    Meaty 46.12%
    Green 39.38%
    Roasted 38.27%
    Nutty 34.64%
    Savory 28.87%
    Waxy 27.56%
    Citrus 27.32%
    Vegetable 24.89%
    Oily 22.88%

     

    Flavor
    Fatty 45.42%
    Green 41.63%
    Waxy 35.81%
    Herbal 32.95%
    Oily 29.52%
    Mushroom 26.89%
    Fat 26.67%
    Earthy 26.16%
    Pepper 25.3%
    Creamy 23.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.75 (neutral)

    Molecular weight
    213.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 15 °C at 101.325 kPa

    Boiling point

    • 248 °F at 0.01 mmHg (NTP, 1992)
    • BP: 120 °C at 0.01 mm Hg

    Flash point

    • 121.21 ˚C est.
    • greater than 200 °F (NTP, 1992)
    • Flash point > 200 °F

    Solubility expt.

    • less than 1 mg/mL at 66 °F (NTP, 1992)
    • In distilled water, 500 mg/L at 25 °C
    • In toluene >800, ethyl acetate >900, hexane 64 (all in g/L at 25 °C)

  • Synonyms

    • Octhilinone
    • 26530-20-1
    • 2-n-Octyl-4-isothiazolin-3-one
    • 2-Octyl-4-isothiazolin-3-one
    • Pancil
    • 2-Octyl-2H-isothiazol-3-one
    • 2-Octyl-3-isothiazolone
    • 2-Octyl-3(2H)-isothiazolone
    • Skane 8
    • Micro-chek skane
    • 3(2H)-Isothiazolone, 2-octyl-
    • Pancil-T
    • Kathon LM
    • Microbicide M-8
    • Micro-chek 11
    • Micro-chek 11D
    • Kathon SP 70
    • Kathon LP preservative
    • Kathon 4200
    • RH 893
    • 4-Isothiazolin-3-one, 2-octyl-
    • DTXSID1025805
    • 2-Octyl-3-isothiazolinone
    • 2-octyl-1,2-thiazol-3(2H)-one
    • 4LFS24GD0V
    • RH-893
    • EPA Pesticide Chemical Code 099901
    • DTXCID105805
    • CHEBI:81936
    • KORALONE 500 PRESERVATIVE
    • RefChem:167851
    • 2-octylisothiazol-3(2H)-one
    • Kathon 893
    • Skane M-8
    • Kathon 893F
    • 2-octyl-1,2-thiazol-3-one
    • C11H19NOS
    • Octyl-3(2H)-isothiazolone
    • MFCD00072473
    • 2-Octyl-3-isothioazolone
    • Octyl-4-isothiazol-3-one
    • 2-n-Octyl-3-isothiazolone
    • MLS002415697
    • SMR001370885
    • Skane M8
    • Caswell No. 613C
    • 2-octylisothiazol-3-one
    • Vinylzene IT 3000DIDP
    • Octhilinone [ISO]
    • CAS-26530-20-1
    • Octhilinone [ANSI:BSI:ISO]
    • CCRIS 6082
    • EINECS 247-761-7
    • N-Octyl-isothiazol-3-one
    • UNII-4LFS24GD0V
    • BRN 1211137
    • Pancil T
    • Skane M 8
    • Octhilinone 10 microg/mL in Acetonitrile
    • Octylisothiazolinon, OIT
    • OCTHILINONE [MI]
    • Vinyzene IT 3000DIDP
    • SCHEMBL15648
    • cid_33528
    • CHEMBL1562104
    • SCHEMBL20913739
    • BDBM66023
    • HSDB 6713
    • 2-OCTYL-4-ISOTHIAZOLINONE
    • KXB10979
    • Tox21_201459
    • Tox21_300566
    • AKOS015897428
    • 3(2H)-ISOTHIAZOLONE, 2-OCTYL
    • NCGC00091875-01
    • NCGC00091875-02
    • NCGC00091875-03
    • NCGC00091875-04
    • NCGC00091875-05
    • NCGC00254466-01
    • NCGC00259010-01
    • AS-11894
    • SY052465
    • DB-028182
    • NS00000270
    • O0343
    • O0378
    • C18752
    • D91863
    • 530O201
    • Q2013949
    • 2-Octyl-4-isothiazolin-3-one, PESTANAL(R), analytical standard
    • 26530-20-1

  • Applications

    2-n-Octyl-4-isothiazolin-3-one, CAS 26530-20-1, is commonly used as a biocide and preservative in water-based polymer systems and related products such as paints, coatings, polymer emulsions and inks to control microbial growth; it serves as an antimicrobial additive in metalworking fluids and in cooling-water systems; it is employed in wood preservation formulations and wood treatment processes; it appears in industrial cleaning formulations and detergents to limit microbial development; and it is applied to control microbes in process waters in industries such as paper/pulp and other manufacturing streams.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 655.88
    methanol 547.17
    isopropanol 512.75
    water 0.05
    ethyl acetate 1056.82
    n-propanol 510.38
    acetone 2258.72
    n-butanol 466.26
    acetonitrile 731.6
    DMF 1890.57
    toluene 652.07
    isobutanol 401.74
    1,4-dioxane 1206.94
    methyl acetate 900.03
    THF 1785.28
    2-butanone 1562.84
    n-pentanol 373.71
    sec-butanol 424.77
    n-hexane 29.58
    ethylene glycol 58.9
    NMP 1395.73
    cyclohexane 93.25
    DMSO 1999.64
    n-butyl acetate 815.89
    n-octanol 116.24
    chloroform 2542.75
    n-propyl acetate 749.49
    acetic acid 527.57
    dichloromethane 2500.23
    cyclohexanone 2216.94
    propylene glycol 145.57
    isopropyl acetate 688.01
    DMAc 1331.59
    2-ethoxyethanol 571.41
    isopentanol 444.51
    n-heptane 16.35
    ethyl formate 509.14
    1,2-dichloroethane 1829.69
    n-hexanol 345.17
    2-methoxyethanol 818.52
    isobutyl acetate 465.42
    tetrachloromethane 282.62
    n-pentyl acetate 422.31
    transcutol 2118.99
    n-heptanol 130.26
    ethylbenzene 224.6
    MIBK 565.4
    2-propoxyethanol 628.29
    tert-butanol 548.43
    MTBE 756.2
    2-butoxyethanol 309.49
    propionic acid 439.16
    o-xylene 290.88
    formic acid 106.77
    diethyl ether 790.06
    m-xylene 350.49
    p-xylene 319.64
    chlorobenzene 950.5
    dimethyl carbonate 243.06
    n-octane 8.39
    formamide 220.2
    cyclopentanone 2095.03
    2-pentanone 1160.82
    anisole 509.11
    cyclopentyl methyl ether 908.66
    gamma-butyrolactone 1634.05
    1-methoxy-2-propanol 668.04
    pyridine 1559.26
    3-pentanone 779.98
    furfural 1276.49
    n-dodecane 8.31
    diethylene glycol 385.05
    diisopropyl ether 181.22
    tert-amyl alcohol 429.56
    acetylacetone 1135.32
    n-hexadecane 10.6
    acetophenone 539.11
    methyl propionate 724.14
    isopentyl acetate 662.87
    trichloroethylene 3335.75
    n-nonanol 110.76
    cyclohexanol 576.42
    benzyl alcohol 426.35
    2-ethylhexanol 208.7
    isooctanol 121.83
    dipropyl ether 260.78
    1,2-dichlorobenzene 764.74
    ethyl lactate 215.27
    propylene carbonate 824.61
    n-methylformamide 595.3
    2-pentanol 324.04
    n-pentane 25.7
    1-propoxy-2-propanol 487.78
    1-methoxy-2-propyl acetate 648.07
    2-(2-methoxypropoxy) propanol 328.95
    mesitylene 199.17
    ε-caprolactone 1309.19
    p-cymene 124.63
    epichlorohydrin 1963.59
    1,1,1-trichloroethane 1527.78
    2-aminoethanol 190.71
    morpholine-4-carbaldehyde 1229.13
    sulfolane 1806.04
    2,2,4-trimethylpentane 24.66
    2-methyltetrahydrofuran 1442.14
    n-hexyl acetate 474.4
    isooctane 19.57
    2-(2-butoxyethoxy)ethanol 483.94
    sec-butyl acetate 468.44
    tert-butyl acetate 654.13
    decalin 45.34
    glycerin 193.25
    diglyme 945.33
    acrylic acid 353.87
    isopropyl myristate 157.71
    n-butyric acid 767.99
    acetyl acetate 538.62
    di(2-ethylhexyl) phthalate 164.82
    ethyl propionate 484.43
    nitromethane 1166.81
    1,2-diethoxyethane 774.2
    benzonitrile 689.36
    trioctyl phosphate 100.07
    1-bromopropane 841.69
    gamma-valerolactone 2061.94
    n-decanol 80.52
    triethyl phosphate 170.19
    4-methyl-2-pentanol 182.2
    propionitrile 590.53
    vinylene carbonate 736.16
    1,1,2-trichlorotrifluoroethane 1024.51
    DMS 411.43
    cumene 137.18
    2-octanol 100.77
    2-hexanone 783.64
    octyl acetate 192.69
    limonene 194.04
    1,2-dimethoxyethane 1052.46
    ethyl orthosilicate 170.12
    tributyl phosphate 146.69
    diacetone alcohol 565.73
    N,N-dimethylaniline 295.74
    acrylonitrile 688.49
    aniline 619.52
    1,3-propanediol 326.86
    bromobenzene 1094.83
    dibromomethane 1590.11
    1,1,2,2-tetrachloroethane 2369.92
    2-methyl-cyclohexyl acetate 336.54
    tetrabutyl urea 200.0
    diisobutyl methanol 116.84
    2-phenylethanol 381.27
    styrene 359.68
    dioctyl adipate 238.03
    dimethyl sulfate 435.67
    ethyl butyrate 413.61
    methyl lactate 248.96
    butyl lactate 295.08
    diethyl carbonate 253.3
    propanediol butyl ether 306.44
    triethyl orthoformate 267.64
    p-tert-butyltoluene 117.5
    methyl 4-tert-butylbenzoate 307.15
    morpholine 1502.55
    tert-butylamine 315.24
    n-dodecanol 61.83
    dimethoxymethane 792.8
    ethylene carbonate 634.61
    cyrene 363.18
    2-ethoxyethyl acetate 674.69
    2-ethylhexyl acetate 513.15
    1,2,4-trichlorobenzene 914.36
    4-methylpyridine 1531.59
    dibutyl ether 248.7
    2,6-dimethyl-4-heptanol 116.84
    DEF 1139.62
    dimethyl isosorbide 608.1
    tetrachloroethylene 1403.81
    eugenol 322.53
    triacetin 429.09
    span 80 296.34
    1,4-butanediol 155.46
    1,1-dichloroethane 1733.17
    2-methyl-1-pentanol 336.14
    methyl formate 397.4
    2-methyl-1-butanol 394.0
    n-decane 14.25
    butyronitrile 707.67
    3,7-dimethyl-1-octanol 159.13
    1-chlorooctane 117.36
    1-chlorotetradecane 42.27
    n-nonane 12.8
    undecane 10.42
    tert-butylcyclohexane 37.89
    cyclooctane 22.28
    cyclopentanol 555.77
    tetrahydropyran 1498.32
    tert-amyl methyl ether 451.44
    2,5,8-trioxanonane 565.73
    1-hexene 228.93
    2-isopropoxyethanol 421.62
    2,2,2-trifluoroethanol 182.07
    methyl butyrate 759.47

    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