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

C₁₁H₁₉NOSCAS 26530-20-1213.34 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₉NOS
Molar mass: 213.34 g/mol
Exact mass: 213.1187 Da
Density: 1.03 g/mL
Melting point: below 25 °C
Boiling point: 120 °C
Flash point: 93.3 °C
Water solubility: < 1 g/L (18.9 °C)
logP: 3.27Crippen estimate
Polar surface area: 22.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 7

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H330 Fatal if inhaledAcute toxicity, inhalation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 613-112-00-5), via PubChem.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

26530-20-1

SMILES

CCCCCCCCn1sccc1=O

InChIKey

JPMIIZHYYWMHDT-UHFFFAOYSA-N

InChI

InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

54 names · show all

3(2H)-Isothiazolone, 2-octyl-
4-Isothiazolin-3-one, 2-octyl-
2-Octyl-3(2H)-isothiazolone
2-n-Octyl-4-isothiozolin-3-one
2-n-Octyl-3-isothiazolone
2-Octyl-3-isothiazolinone
Kathon LP preservative
2-Octyl-3-isothiazolone
2-Octyl-4-isothiazolin-3-one
Skane M 8
RH 893
2-Octyl-4-isothiazoline-3-one
Octhilinone
Pancil
Micro-chek 11
Micro-chek 11D
Kathon SP 70
Kathon 893
Kathon LM
Skane 8
Pancil T
2-Octyl-4-isothiazolinone
Kathon 4200
2-n-Octylisothiazolin-3-one
Vinyzene IT 3000DIDP
Kathon 893F
Kathon 893T
A-DW
Ecoplast PA 20
Ultra-fresh DM 25
Zonen 0/100
SD 888
4-Octylisothiazolin-3-one
Acticide 45
Acticide OTW
Microban LB 6
Zonen O 100
Rosima 243
Levanax BS 50
Biocut TR 120
OIT
Acticide WB 909
Acticide OTW 16
OTA 20
n-Octylisothiazolinone
M 8
Biotin T
OIT 99
Acticide OTA 20
OTW
Octylisothiazolinone
Acticide CSP
Skane M 8-2000
2-Octyl-2H-isothiazol-3-one

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Octyl-4H-dithieno[3,2-B:2',3'-D]pyrrole141029-75-643 % similar Dichlorooctylisothiazolinone64359-81-542 % similar 2-Methyl-4-isothiazoline-3-one2682-20-440 % similar N-Butyl-1,2-benzisothiazolin-3-one4299-07-439 % similar 2-Methyl-4-isothiazolin-3-one hydrochloride26172-54-337 % similar Poly(3-hexylthiophene)104934-50-135 % similar 3-Dodecylthiophene104934-52-335 % similar 3-N-Octadecylthiophene104934-54-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook