4-methyl-2-(2-methylprop-1-en-1-yl)oxane

• ChemBase ID: 150057
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1CCOC(C1)C=C(C)C
• Canonical SMILES: CC1CCOC(C1)C=C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
• InChIKey: CZCBTSFUTPZVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-methylprop-1-en-1-yl)oxane
• IUPAC Traditional name: rose oxide
• Synonyms: (+)-Rose oxide; (4S)-2-(2-Methyl-1-propenyl)-4-methyltetrahydropyran; Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran; (4R)-2-(2-Methyl-1-propenyl)-4-methyltetrahydropyran; (-)-Rose oxide; (+)-Rose oxide; 4-Methyl-2-(2-Methylprop-1-en-1-yl)tetrahydro-2H-pyran; (+)-玫瑰醚; 4-甲基-2-(2-甲基-1-丙烯基)四氢吡喃; 四氢-4-甲基-2-(2-甲基-1-丙烯基)-2H-吡喃; (4R)-2-(2-甲基-1-丙烯基)-4-甲基四氢吡喃; (-)-玫瑰醚; (+)-玫瑰醚

Database IDs

• CAS Number: 16409-43-1
• EC Number: 240-457-5
• MDL Number: MFCD00036607
• Beilstein Number: 1680588
• PubChem SID: 24888156; 24901574; 24888158; 162244219
• PubChem CID: 27866
• FEMA ID: 3236
• Council of Europe Number: 2269
• Flavis Number: 13.037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6829479
• LogD (pH = 7.4): 2.6829479
• Log P: 2.6829479
• Molar Refractivity: 48.4915 cm^3
• Polarizability: 18.884768 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86 °C/20 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 0.866 g/mL at 25 °C(lit.); 0.873 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.452(lit.); n20/D 1.454
• Optical Rotation: [α]20/D +28±1°, neat; [α]20/D -28±1°, neat
• Organoleptic: geranium; honey; raspberry; earthy; green

Safety Information

• RTECS: UQ1470000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (mixture of isomers (cis+trans), GC); ≥99.0% (sum of enantiomers, mixture of isomers (cis+trans), GC); 98%
• Grade: analytical standard, for terpene analysis; Halal; Kosher; NI
• Description: Isomers (2:1)
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - W323608

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum