CAS 2079-95-0 1-Tetradecanethiol (HCID 64677)

Names & identifiers

Preferred name: 1-Tetradecanethiol
IUPAC: tetradecane-1-thiol
English name: 1-Tetradecanethiol
Molecular formula: C14H30S
Molecular weight: 230.45

Names & synonyms

1-Tetradecanethiol2079-95-0Myristyl mercaptanTetradecyl mercaptann-tetradecylmercaptanTetradecanethiolAPY3P7S1XMUNII-APY3P7S1XMEINECS 218-209-2NSC 57865Tetradecanethiol-(1)AI3-15913

Show more names

TetradcylthiolFourteen thiolsTETRADECANE THIOLn-tetradecanethiolTetradecan-1-thioletradecane-1-thiolTETRADECYLMERCAPTANtetradecane-1-thiol

NSC-57865DTXSID70621661MercaptotetradecanenTetradecyl mercaptanRefChem:77255DTXCID1036381218-209-2GEKDEMKPCKTKEC-UHFFFAOYSA-N

Database identifiers

CAS: 2079-95-0
PubChem CID: 64677
DTXSID: DTXSID7062166
UNII: APY3P7S1XM
EC Number: 218-209-2
Nikkaji: J97.159F

Properties

Computed structural properties

XLogP: 7.2
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 12
Heavy atoms: 15
Formal charge: 0
Complexity: 102

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Thiols

SpringerMaterials PropertiesBoiling point

Physical DescriptionLiquid; mp = 6.1-6.5 deg C; [CHEMINFO] Clear nearly colorless liquid; [MSDSonline]

Physicochemical properties

Melting point: 6 · 6-7°C
Boiling point: 176 · 176-180°C 22mm
Density: 0.846 g/mL · 0.846 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.461
Flash point: 176 · 176-180°C/22mm
pka: 10.49 · 10.49±0.10(Predicted)
form: clear liquid
color: Colorless to Almost colorless
Sensitive: Air Sensitive
BRN: 1742653 · 1742653
Henry's Law Constant: 8.5 · 8.5×10-4 mol/(m3Pa) at 25℃, Yaws et al. (2003)
InChI: InChI=1S/C14H30S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
InChIKey: GEKDEMKPCKTKEC-UHFFFAOYSA-N
SMILES: C(S)CCCCCCCCCCCCC
LogP: 7.555 · 7.555 (est)
CAS DataBase Reference: 2079 · 2079-95-0(CAS DataBase Reference)
FDA UNII: 3 P7S1XM · APY3P7S1XM
NIST Chemistry Reference: 1 · 1-Tetradecanethiol(2079-95-0)
EPA Substance Registry System: 1 · 1-Tetradecanethiol (2079-95-0)
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 317 · H317-H318
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338+P310
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 41 · 41-43
Safety Statements: 26 · 26-36/37/39
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
F: 9 · 9-13-23
TSCA: TSCA listed
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryAn irritant; May cause serious eye injury; May cause skin sensitization; [MSDSonline] See THIOLS.

Hazard Classes and CategoriesSkin Sens. 1 (97.6%)

Toxicology

Adverse EffectsOther Poison - Chemical Asphyxiant

Safety data

F: 9-13-23
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29309090
risk_code: 41-43
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39
Storage Class: 10 - Combustible liquids
Hazard statements: H317-H318
Hazard Classifications: Eye Dam. 1Skin Sens. 1
Precautionary statements: P280-P302+P352-P305+P351+P338+P310

Chemistry & industry

Uses & manufacturing

UsesUsed as organic intermediate in synthetic rubber processing; [CHEMINFO]

General Manufacturing Information1-Tetradecanethiol: ACTIVE

Applications · 2 items

UsesTDT is used as a self-assembled monolayer (SAM) on gold nanoparticle(AuNP) based electrodes for bi-enzymer glucose biosensors. The surface modification was done by soaking the electrodes in TDT solution.

General Description1-Tetradecanethiol (TDT) is an alkanethiol used as a self-assembled monolayer (SAM) which may be used to functionalize a variety of nanoparticles. It is a hydrophobic ligand. It is highly oriented and acts as a hole-injection barrier on the nanoparticle surface.