1-(2,5-dimethylthiophen-3-yl)ethan-1-one

• ChemBase ID: 69589
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: C(=O)(C)c1c(sc(c1)C)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)C)C
• InChI: InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
• InChIKey: PUSJAEJRDNPYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylthiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dimethylthiophen-3-yl)ethanone
• Synonyms: 3-Acetyl-2,5-dimethylthiophene; 3-Acetyl-2,5-dimethylthiophene; 1-(2,5-Dimethylthiophen-3-yl)ethanone; 2,5-二甲基-3-乙酰基噻吩; 3-乙酰基-2,5-二甲基噻吩

Database IDs

• CAS Number: 2530-10-1
• EC Number: 219-779-5
• MDL Number: MFCD00009763
• Beilstein Number: 112095
• PubChem SID: 24901762; 24853522; 162035315
• PubChem CID: 520191
• FEMA ID: 3527
• Council of Europe Number: 11603
• Flavis Number: 15.024

CALCULATED PROPERTIES

• Acid pKa: 15.803892
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.603057
• LogD (pH = 7.4): 2.603057
• Log P: 2.603057
• Molar Refractivity: 43.6792 cm^3
• Polarizability: 16.252748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-108 °C/15 mmHg(lit.); 105-108°C/15mm; 224°C
• Flash Point: 210.2 °F; 98°C; 98°C(208°F); 99 °C
• Density: 1.086; 1.086 g/mL at 25 °C(lit.)
• Refractive Index: 1.544; 1.5455; n20/D 1.544(lit.)
• Organoleptic: meaty

Safety Information

• Storage Warning: IRRITANT
• RTECS: OB2888000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95+%; 98%; 99%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C8H10OS

DETAILS

Sigma Aldrich - 225797

Packaging
10 g in glass bottle

Sigma Aldrich - W352705

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle