1-Octanesulfonic acid

HCID 49939
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
3944-72-7
Standard SMILES
CCCCCCCCS(=O)(=O)O
InChIKey
WLGDAKIJYPIYLR-UHFFFAOYSA-N
Molecular formula
C8H18O3S
Average molar mass
194.29 g/mol
Monoisotopic mass
194.09766561

Names & identifiers

Preferred name
1-Octanesulfonic acid
IUPAC
octane-1-sulfonic acid
English name
1-Octane sulfonic acid
Molecular formula
C8H18O3S
Molecular weight
194.29

Names & synonyms

1-Octanesulfonic acid3944-72-7Octanesulphonic acidDU4821I15ADTXSID5041277RefChem:435177DTXCID3021277223-535-3octane-1-sulfonic acidSodium octylsulfonate1-Octane sulfonic acidNSC2738
Show more names
OctylsulfonicacidOCTANESULFONIC ACID1-OCTANESULPHONICACID1-octanesulfonic acid solution
NSC23385octane-1-sulphonic acidUNII-DU4821I15Aoctylsulfonic acidEINECS 223-535-3n-octanesulfonic acidoctane-1-sulfonicacidn-octane sulfonic acid

Database identifiers

CAS
3944-72-7
PubChem CID
49939
DTXSID
DTXSID5041277
ChEMBL
CHEMBL1208308
ChEBI
CHEBI:39422
UNII
DU4821I15A
EC Number
223-535-3
Nikkaji
J217.781A

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
62.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
7
Heavy atoms
12

Experimental & physicochemical properties

Physical Description · 2 items

Liquid

Solid; [Fisher Scientific MSDS]

Physicochemical properties

InChI
InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
InChIKey
WLGDAKIJYPIYLR-UHFFFAOYSA-N
SMILES
C(S(O)(=O)=O)CCCCCCC
FDA 21 CFR
178.101 · 178.1010
CAS DataBase Reference
3944 · 3944-72-7(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances
1 · 1-OCTANESULFONIC ACID

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 4 items

Chemical: 1-Octanesulfonic acid

1-Octanesulfonic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanesulfonic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

1-Octanesulphonic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may be fatal due to spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis, and pulmonary edema; [Fisher Scientific MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (100%)；Skin Sens. 1 (100%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Regulatory information

Regulatory Information · 4 items

Chemical: 1-Octanesulfonic acid

1-Octanesulfonic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanesulfonic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

1-Octanesulphonic acid: Does not have an individual approval but may be used under an appropriate group standard

Safety data

tsca
TSCA listed
Signal word
Danger
Symbol(GHS)
GHS07,GHS05
Hazard statements
H314-H317
Precautionary statements
P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 150,584 lb；2022: 174,516 lb；2021: 170,737 lb；2020: 172,576 lb
Consumer UsesOxidizing agent
Industry UsesIntermediate
General Manufacturing Information · 2 items

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

1-Octanesulfonic acid: ACTIVE

Suppliers29 total

陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Additional notes

DefinitionChEBI: Octane-1-sulfonic acid is an organosulfonic acid. It has a role as a local anaesthetic.

Related reactions

5 records
New reaction record

Compound notes

Loading…