CAS 69839-68-5 16-Mercaptohexadecanoic acid (HCID 3522585)

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Basic information

CAS: 69839-68-5
Standard SMILES: O=C(O)CCCCCCCCCCCCCCCS
InChIKey: INOAASCWQMFJQA-UHFFFAOYSA-N
Molecular formula: C16H32O2S
Average molar mass: 288.5 g/mol
Monoisotopic mass: 288.21230143

Names & identifiers

Preferred name: 16-Mercaptohexadecanoic acid
IUPAC: 16-sulfanylhexadecanoic acid
English name: 16-Mercaptohexadecanoic acid
Molecular formula: C16H32O2S
Molecular weight: 288.49

Names & synonyms

16-Mercaptohexadecanoic acidDTXSID0039328716-MHA cpdRefChem:79027DTXCID9034414769839-68-516-sulfanylhexadecanoic acidMHDAMFCD00674018Hexadecanoic acid, 16-mercapto-C16H32O2SSCHEMBL49347

Show more names

NANOTHINKS ACID16NANOTHINKS(R) ACID16nanothinks tm acid1616-sulfanylhexadecanoicaci16-Mercaptohexadecanoic acid 90%

16-Mercaptohexadecanoic acid, 90%16-Mercaptohexadecanoic acid, 99%D7098816-Mercaptopalmitic acidNanoThinks™ ACID16AMY3796216-MERCAPTOHEXADECANOICACIDAKOS015856333

Database identifiers

CAS: 69839-68-5
PubChem CID: 3522585
DTXSID: DTXSID00393287
EC Number: 628-111-5
Nikkaji: J534.969I

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 15
Heavy atoms: 19
Formal charge: 0
Complexity: 195

Physicochemical properties

Melting point: 65 · 65-69 °C
Density: 0.787 g/mL · 0.787 g/mL at 25 °C
Flash point: 52 °F · 52 °F
storage temp.: 2 · 2-8°C
form: solid
InChI: 1S/C16H32O2S/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19/h19H,1-15H2,(H,17,18)
InChIKey: INOAASCWQMFJQA-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCCCCCCCCS
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 315 · H315-H319-H413-H372
Precautionary statements: 501 · P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 97.4% (38 of 39) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 38 of 39 companies (only 2.6% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 38 of 39 reports by companies.；There is 1 notification provided by 1 of 39 reports by companies with hazard statement code(s).；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

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 2
ridadr: UN 1170 3/PG 2
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS09
hazard_code: F
safety_code: 7-16
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H413-H372
Precautionary statements: P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 3 items

UsesFormation of interchain carboxylic anhydrides on self-assembled monolayers with Fluoro N,N,N′,N′-tetramethylforamidinium hexafluorophosphate.1 This compound is used in self-assembly to produce hydrophilic SAMs. The resulting monolayers which are terminated with carboxylic acids can be further functionalized2 with various amines and alcohols to introduce more complex end groups or multiple layers.3

UsesMHA forms a SAM on gold surfaces by pen lithography (PPL). It finds potential application in bio-engineering. It can also be used to functionalize gold-dypiramids, which can fabricate nano-resonators for shell-isolated nanoparticle enhanced Raman-spectroscopy (SHINERS).

General Description16-Mercaptohexadecanoic acid (MHA) is an alkanethiol with long chained CH2 groups, which form a self-assembled monolayer (SAM) on a wide range of substrates.