2-methoxy-4-methyl-1-(propan-2-yl)benzene

• ChemBase ID: 146792
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: Cc1ccc(c(c1)OC)C(C)C
• Canonical SMILES: COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
• InChIKey: LSQXNMXDFRRDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methyl-1-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-2-methoxy-4-methylbenzene
• Synonyms: 1-Methyl-3-methoxy-4-isopropylbenzene; 1-甲基-3-甲氧基-4-异丙基苯

Database IDs

• CAS Number: 1076-56-8
• EC Number: 214-063-9
• MDL Number: MFCD01674973
• PubChem SID: 24901704; 162240984
• PubChem CID: 14104
• FEMA ID: 3436
• Council of Europe Number: 11245
• Flavis Number: 4.043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5740051
• LogD (pH = 7.4): 3.5740051
• Log P: 3.5740051
• Molar Refractivity: 51.7532 cm^3
• Polarizability: 20.082865 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214-216 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5063(lit.)
• Organoleptic: chocolate; musty; nutty; herbaceous; earthy; spicy; green; coffee; vegetable

Safety Information

• RTECS: BZ8770000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Grade: Kosher
• Empirical Formula (Hill Notation): C11H16O

DETAILS

Sigma Aldrich - W343609

Biochem/physiol Actions
Taste at 1.0-5.0 ppm
General description
Natural Occurrence: Coffee, french fried potato.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum