CAS 82001-53-4 12-Mercaptododecanoic acid (HCID 566670)

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Basic information

CAS: 82001-53-4
Standard SMILES: O=C(O)CCCCCCCCCCCS
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
Molecular formula: C12H24O2S
Average molar mass: 232.38 g/mol
Monoisotopic mass: 232.14970101

Names & identifiers

Preferred name: 12-Mercaptododecanoic acid
IUPAC: 12-sulfanyldodecanoic acid
English name: 12-Mercaptododecanoic acid
Molecular formula: C12H24O2S
Molecular weight: 232.38

Names & synonyms

12-Mercaptododecanoic acid82001-53-4DTXSID70340708RefChem:437346DTXCID50291789625-360-112-Sulfanyldodecanoic acidDodecanoic acid, 12-mercapto-12-Mercaptododecanic Acid12-Sulfanyldodecanoic acid #SCHEMBL41249612-mercapto-1-dodecanoic acid

Show more names

12-Mercaptododecanoic acid 96%12-Mercaptododecanoic acid ,97%12-Mercaptododecanoic acid, 96%12-Mercaptododecanoic acid, 99%AR-1H3097MFCD08705252AKOS028108696AS-92264

Database identifiers

CAS: 82001-53-4
PubChem CID: 566670
DTXSID: DTXSID70340708
EC Number: 625-360-1
Nikkaji: J691.364D

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 11
Heavy atoms: 15
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 46 · 46-50 °C
Boiling point: 366.5 · 366.5±15.0 °C(Predicted)
Density: 0.987 · 0.987±0.06 g/cm3(Predicted)
Flash point: 110 ℃ · >110℃
storage temp.: 2 · 2-8°C
pka: 4.78 · 4.78±0.10(Predicted)
form: solid
InChI: 1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14)
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCCCCS
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3335
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesThis compound is used to produce hydrophilic SAMs. The resulting monolayers which are terminated with carboxylic acids can be further functionalized to introduce more complex end groups. Used in a study of the effect of molecular structure on the precision of copper-bound α,ω-mercaptoalkanoic acid "molecular ruler" stacks.

General Description12-Mercaptododecanoic acid (MDA) is a carboxylic acid terminated thiol that forms self-assembled monolayers (SAMs) on a variety of surfaces. It provides a blocking effect and immobilizes the surface atoms.