CAS 1633-78-9 6-Mercapto-1-hexanol (HCID 560126)

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Basic information

CAS: 1633-78-9
Standard SMILES: OCCCCCCS
InChIKey: UGZAJZLUKVKCBM-UHFFFAOYSA-N
Molecular formula: C6H14OS
Average molar mass: 134.24 g/mol
Monoisotopic mass: 134.07653624

Names & identifiers

Preferred name: 6-Mercapto-1-hexanol
IUPAC: 6-sulfanylhexan-1-ol
English name: 6-Mercaptohexan-1-ol
Molecular formula: C6H14OS
Molecular weight: 134.24

Names & synonyms

6-Mercapto-1-hexanol1633-78-96-sulfanylhexan-1-olDTXSID903399326-Hydroxy-1-hexanethiolRefChem:543504DTXCID60291013629-484-76-MERCAPTOHEXAN-1-OL1-Hexanol, 6-mercapto-6-MercaptohexanolMFCD00068552

Show more names

6-MCH6-Mercatohexan-1-ol6-mercaptoyl-1-hexylol6-Mercapto-1-hexanol>6-Hydroxy-1-hexanethiol6-Mercapto-1-hexanol 97%6-Mercapto-1-hexanol ,97%

6-Sulfanyl-1-hexanol #SCHEMBL365636-Mercapto-1-hexanol, 97%6-Mercapto-1-hexanol, 99%AKOS024384068AS-57660M2266EN300-314574

Database identifiers

CAS: 1633-78-9
PubChem CID: 560126
DTXSID: DTXSID90339932
EC Number: 629-484-7
Nikkaji: J661.078A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 21.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 8
Formal charge: 0
Complexity: 39

Experimental & physicochemical properties

Kovats Retention Index · 2 items

1176

2100；2084

Physicochemical properties

Boiling point: 225 °C · 225 °C(lit.)
Density: 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.486(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: liquid
pka: 10.47 · 10.47±0.10(Predicted)
color: Colourless
BRN: 1846871 · 1846871
Stability: Air Sensitive
InChI: InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChIKey: UGZAJZLUKVKCBM-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Safety data

F: 10-13-23
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3334
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids

Chemistry & industry

Applications · 4 items

Uses6-Mercapto-1-hexanolcan be used as a chemical linker for anchoring biological molecules to gold surfaces.

UsesThis compound is used to produce hydrophilic SAMs. The resulting monolayers which are terminated with alcohols can be further functionalized with various groups even when attached to gold nanoclusters.

UsesMCH is coated on a piezoelectric crystal which can be used for the fabrication of chemical sensor to differentiate between cheese varieties. Self assembled monolayers of MCH can be used on gold surfaces for bio-sensing applications. It can also be used as a monolayer for the surface modification of gold-polyaniline (Au-PANI) nanocomposites for the development of aptamer based biosensors (aptasensors).

General Description6-mecapto-1-hexanol (MCH) forms a self-assembled monolayer (SAM) with identically represented C6 spacer. MCH is a tool for surface coating that enables blocking of active sites and non-specific absorption.