(3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol

• ChemBase ID: 156464
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: CC1=CC[C@H](CC1)[C@@]1(CC[C@@H](C(O1)(C)C)O)C
• Canonical SMILES: CC1=CC[C@H](CC1)[C@]1(C)CC[C@@H](C(O1)(C)C)O
• InChI: InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1
• InChIKey: WJHRAVIQWFQMKF-IPYPFGDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol
• IUPAC Traditional name: (3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol
• Synonyms: (3S,6S)-Tetrahydro-2,2,6-trimethyl-6-[(1S)-4-methyl-3-cyclohexen-1-yl]-2H-pyran-3-ol; Bisabolol oxide A; (3S,6S)-四氢-2,2,6-三甲基-6-[(1S)-4-甲基-3-环己烯-1-基]-2H-吡喃-3-醇; 红没药醇氧化物 A

Database IDs

• CAS Number: 22567-36-8
• EC Number: 245-086-2
• MDL Number: MFCD10567365
• PubChem SID: 162250602
• PubChem CID: 13092559

CALCULATED PROPERTIES

• Acid pKa: 14.005613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9332302
• LogD (pH = 7.4): 2.9332302
• Log P: 2.9332302
• Molar Refractivity: 71.025 cm^3
• Polarizability: 27.971695 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (GC)
• Grade: analytical standard; primary reference standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C15H26O2

DETAILS

Sigma Aldrich - 00630590

Application
Reference standard in the analysis of herbal medicinal products
General description
Produced and qualified by HWI Analytik.Exact content by quantitative NMR can be found on the certificate