2-methyloxolane-3-thiol

• ChemBase ID: 134872
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CC1C(CCO1)S
• Canonical SMILES: SC1CCOC1C
• InChI: InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3
• InChIKey: DBPHPBLAKVZXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxolane-3-thiol
• IUPAC Traditional name: 2-methyloxolane-3-thiol
• Synonyms: Tetrahydro-2-methyl-3-furanthiol; 2-Methyl-3-mercaptotetrahydrofuran; 2-Methyltetrahydrofuran-3-thiol; 2-Methyl-3-tetrahydrofuranthiol(cis-and trans-mixture); 1,4-Anhydro-2,5-dideoxy-3-thiopentitol; 2-methyloxolane-3-thiol; 2-Methyl-3-tetrahydrofuranthiol solution; 2-Methyl-3-tetrahydrofuranthiol; 2-甲基-3-四氢呋喃硫醇 溶液; 2-甲基-3-四氢呋喃硫醇

Database IDs

• CAS Number: 57124-87-5
• EC Number: 260-572-4
• MDL Number: MFCD01632596
• PubChem SID: 24902120; 24901879; 162229148
• PubChem CID: 62128
• FEMA ID: 3787
• Flavis Number: 13.16

CALCULATED PROPERTIES

• Acid pKa: 9.787928
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.86884123
• LogD (pH = 7.4): 0.8672158
• Log P: 0.86886203
• Molar Refractivity: 32.445 cm^3
• Polarizability: 12.960278 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-168 °C(lit.); 187 °C
• Flash Point: 107 °C; 123.8 °F; 224.6 °F; 51 °C
• Density: 1.036 g/mL at 25 °C; 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4330; n20/D 1.488(lit.)
• Hydrophobicity(logP): 0.823
• Organoleptic: caramel; sulfurous; alliaceous (onion, garlic); coffee; meaty; sulfurous

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95%
• Concentration: 1.0 wt. % in propylene glycol
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C5H10OS

DETAILS

Sigma Aldrich - W550701

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle

Sigma Aldrich - W378704

Biochem/physiol Actions
Odor at 0.1% PGTaste at 0.1-0.5 ppm
General description
Natural Occurrence: Beef.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Toronto Research Chemicals - M330140

A compound used as flavor for meat, seafood, dairy, chocolate and coffee.

REFERENCES

• Xie, J., et al.: Food Sci. Tech. Int., 14, 329 (2008)