3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran

• ChemBase ID: 128255
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: o1c2c(c(c1)C)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)occ2C
• InChI: InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3
• InChIKey: YGWKXXYGDYYFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
• IUPAC Traditional name: 3,9-epoxy-p-mentha-3,8-diene
• Synonyms: Menthofuran; 3,6-Dimethyl-4,5,6,7-tetrahydrobenzo[b]furan; Menthofuran; Menthofuran; 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran; 薄荷醇呋喃; 薄荷呋喃; 4,5,6,7-四氢-3,6-二甲基苯并呋喃

Database IDs

• CAS Number: 494-90-6
• EC Number: 207-795-5
• MDL Number: MFCD00041851
• PubChem SID: 24901573; 162222564
• PubChem CID: 329983
• Chemspider ID: 292309
• FEMA ID: 3235
• Wikipedia Title: Menthofuran
• Council of Europe Number: 2265
• Flavis Number: 13.035

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1302798
• LogD (pH = 7.4): 3.1302798
• Log P: 3.1302798
• Molar Refractivity: 45.6749 cm^3
• Polarizability: 17.277023 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/13 mmHg(lit.); 86-88°C/15mm
• Flash Point: 168.8 °F; 75°C(167°F); 76 °C
• Density: 0.97 g/mL at 25 °C(lit.); 0.972
• Refractive Index: 1.4845; n20/D 1.485(lit.)
• Optical Rotation: [α]25/D +90°, c = 10 in methanol
• Organoleptic: musty; minty; earthy

Safety Information

• RTECS: DF7995750
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: ≥95%; 95%
• Grade: Halal; NI
• Empirical Formula (Hill Notation): C10H14O

DETAILS

Sigma Aldrich - W323500

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