Octyl beta-D-thioglucopyranoside
Basic information
- CAS
85618-21-9- Standard SMILES
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
CGVLVOOFCGWBCS-RGDJUOJXSA-N- Molecular formula
- C14H28O5S
- Average molar mass
- 308.44 g/mol
- Monoisotopic mass
- 308.16574516
Overview
N-Octyl-beta-D-thioglucopyranoside is a S-glycosyl compound.
Names & identifiers
- Preferred name
- Octyl beta-D-thioglucopyranoside
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
- English name
- Octyl thioglucoside
- Molecular formula
- C14H28O5S
- Molecular weight
- 308.43
Names & synonyms
85618-21-9n-octyl-beta-D-thioglucopyranosideN-Octyl-beta-D-thioglucosideoctyl beta-d-thioglucopyranosideOctyl-thioglucosideGlc-S-C7-Meoctyl beta-D-thioglucosidebeta-D-Glucopyranoside, octyl 1-thio-RefChem:473473617-729-0Octyl thioglucoside(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(octylthio)tetrahydro-2H-pyran-3,4,5-triol
Show more names
OTGn-Octyl-β-D-ThioglucopyranosideOSGP-6-(octylthio)N-OCTYLTHIOGLUCOSIDEoctyl-beta-thioglucosideN-Octyl--D-Thioglucoside
b-D-Glucopyranoside, octyl 1-thio-MFCD00012189Octyl |A-D-Thioglucopyranoside1-s-octyl-beta-d-thioglucopyranosideoctyl b-d-thioglucopyranosideOCTYL-beta-D-THIOGLUCOPYRANOSIDEoctyl 1-thio-beta-D-glucopyranosideN-Octyl-|A-D-thioglucopyranoside
Database identifiers
- CAS
85618-21-9- PubChem CID
- 656909
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 254
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 125 · 125-131 °C
- alpha
- -46 · -46 º (c=1, MeOH)
- Boiling point
- 418.82 °C · 418.82°C (rough estimate)
- Density
- 1.1831 · 1.1831 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- 20 °C · −20°C
- solubility
- 50 mg/mL, · ethanol: soluble50mg/mL, clear, colorless
- form
- crystalline
- pka
- 13.02 · 13.02±0.70(Predicted)
- color
- White
- biological source
- synthetic
- optical activity
- -52 to · [α]/D -52 to -48°, c = 1 in ethanol
- Water Solubility
- soluble
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information.beta.-D-Glucopyranoside, octyl 1-thio-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 3-10
- wgk
- 3
- hs_code
- 29329990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.
Applications
Usesresistant to b-glucosidases and has a wider pH stability range
UsesA non-ionic detergent for solubilization and reconstitution of membrane proteins of Escherichia coli.
Additional notes
DefinitionChEBI: N-Octyl-beta-D-thioglucopyranoside is a S-glycosyl compound.
Suppliers
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Related reactions
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Compound notes
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