CAS 25103-58-6 Tert-dodecanethiol (HCID 32793)

Names & identifiers

Preferred name: Tert-dodecanethiol
IUPAC: 2,3,3,4,4,5-hexamethylhexane-2-thiol
English name: tert-dodecylthiol
Molecular formula: C12H26S
Molecular weight: 202.4

Names & synonyms

TERT-DODECANETHIOLtert-Dodecylthioltert-Dodecyl mercaptan2,3,3,4,4,5-hexamethylhexane-2-thiolSulfole 120t-Dodecanethiolt-DDMDTXSID1025221G00MDQ58TBNCGC00091163-03tert-Lauryl MercaptanCCRIS 6030

Show more names

TDMDodecanethioltert-DodecanetdodecanethioltertiaireTert-Dodecyl Mercaptane

terc.Dodecylmerkaptan [Czech]2,3,3,4,4,5-Hexamethyl-2-hexanethiolt-DodecylmercaptanEINECS 246-619-1terc.DodecylmerkaptanBRN 1738382TERT-DODECYL THIOLT-DODECYL MERCAPTAN

Database identifiers

CAS: 25103-58-6
PubChem CID: 32793
DTXSID: DTXSID1025221
ChEMBL: CHEMBL1325985
UNII: G00MDQ58TB
EC Number: 246-619-1
Nikkaji: J76.265B

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 176

Experimental & physicochemical properties

Physical DescriptionLarge Crystals; Liquid

Physicochemical properties

Melting point: -7.5 °C · -7.5°C
Boiling point: 227 · 227-248 °C (lit.)
Density: 0.86 g/mL · 0.86 g/mL at 20 °C (lit.)
vapor pressure: 1.33 hPa · 1.33 hPa (25.5 °C)
refractive index: 1.4486 · 1.4486 (estimate)
Flash point: 195 °F · 195 °F
storage temp.: 30 °C · Store below +30°C.
solubility: 0.1 g/l · <0.1g/l
form: clear liquid
color: Colorless to Almost colorless
Viscosity: 3.77 mm2/s · 3.77mm2/s
Water Solubility: 0.1 g/100 · <0.1 g/100 mL at 23 ºC
BRN: 1738382 · 1738382
InChI: 1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3
InChIKey: CXUHLUIXDGOURI-UHFFFAOYSA-N
SMILES: SC(C(C(C(C)C)(C)C)(C)C)(C)C
LogP: 7.43 at · 7.43 at 20℃
CAS DataBase Reference: 25103 · 25103-58-6(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances: TERT-DODECYLMERCAPTAN
FDA 21 CFR: 175.105 · 175.105
EWG's Food Scores: 2 · 2
FDA UNII: 0 MDQ58TB · G00MDQ58TB
EPA Substance Registry System: tert-Dodecanethiol (25103-58-6)
UNSPSC Code: 12352105 · 12352105
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H317-H410
Precautionary statements: 261 · P261-P264-P272-P273-P280-P302+P352
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,N
Risk Statements: 36 · 36/38-50/53
Safety Statements: 26 · 26-36-60
RIDADR: 3082 · UN 3082 9/PG 3
WGK Germany: 2 · 2
RTECS: 3150000 · JR3150000
Autoignition Temperature: 350 °C · 350 °C
TSCA: TSCA listed
HazardClass: 9 · 9
PackingGroup: III
HS Code: 29309070 · 29309070
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 1 Skin · Aquatic Chronic 1Skin Irrit. 2Skin Sens. 1B
Toxicity: 50 orally · LD50 orally in Rabbit: 6800 mg/kg LD50 dermal Rabbit 12600 mg/kg
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 2.3% (25 of 1065) of reports.

Warning

H315 (95.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1065 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

Hazard information

Regulatory Information · 4 items

Chemical: tert-Dodecanethiol

tert-Dodecanethiol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of tert-Dodecanethiol 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)

Status: Active Update: 01-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13431

t-Dodecanethiol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - tert-Dodecanethiol: Human health tier I assessment

Hazard Classes and Categories · 3 items

Skin Irrit. 2 (95.6%)

Flammable liquids - Category 4

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
rtecs: JR3150000
ridadr: UN 3082 9/PG 3
hs_code: 29309070
Toxicity: LD50 orally in Rabbit: 6800 mg/kg LD50 dermal Rabbit 12600 mg/kg
risk_code: 36/38-50/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N
safety_code: 26-36-60
hazard_class: 9
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H315-H317-H410
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 1Skin Irrit. 2Skin Sens. 1B
Autoignition Temperature: 350 °C
Precautionary statements: P261-P264-P272-P273-P280-P302+P352

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 25,000,000 - <40,000,000 lb

Consumer UsesChain transfer agent

Industry UsesFlotation agent

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

tert-Dodecanethiol: ACTIVE

Applications · 2 items

UsesTert-dodecylthiol is used in the polymer industry and as a processing regulator, processing aid (i.e. pH value regulator, flocculant and precipitant), lubricant, for the manufacture of plastic materials, resins, paints, coatings, rubber products, and mining, among other things.

General DescriptionClear white to pale yellow liquid with a repulsive odor.