(5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene

• ChemBase ID: 152303
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CC[C@@H](C=C1)C(C)C
• Canonical SMILES: CC1=CC[C@@H](C=C1)C(C)C
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1
• InChIKey: OGLDWXZKYODSOB-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene
• IUPAC Traditional name: phellandrene
• Synonyms: (R)-(-)-alpha-Phellandrene; (-)-p-Mentha-1,5-diene; (R)-5-Isopropyl-2-methyl-1,3-cyclohexadiene; (R)-(-)-α-Phellandrene; (-)-1,5-对孟二烯; (R)-5-异丙基-2-甲基-1,3-环己二烯; (R)-(-)-α-水芹烯

Database IDs

• CAS Number: 4221-98-1
• EC Number: 224-167-6
• MDL Number: MFCD00062988
• Beilstein Number: 2497824
• PubChem SID: 24887190; 162246448; 24887189
• PubChem CID: 442482

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2055368
• LogD (pH = 7.4): 3.2055368
• Log P: 3.2055368
• Molar Refractivity: 47.8194 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 171-174 °C(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 0.844 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.475
• Optical Rotation: [α]/D -150±15°, c = 10% in diethyl ether; [α]20/D -225±5°, c = 10% in diethyl ether

Safety Information

• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~65% (sum of enantiomers, GC); ≥95.0% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - 77429

Packaging
1, 5 mL in glass bottle