(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan

• ChemBase ID: 145205
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: C[C@]12CCCC([C@@H]1CC[C@@]1([C@@H]2CCO1)C)(C)C
• Canonical SMILES: CC1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CCO1)C)C
• InChI: InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
• InChIKey: YPZUZOLGGMJZJO-LQKXBSAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan
• IUPAC Traditional name: ambroxan
• Synonyms: 1,5,5,9-Tetramethyl-13-oxatricyclo[8.3.0.04,9]tridecane; (-)-Ambroxide; 1,5,5,9-四甲基-13-氧杂三环[8.3.0.04,9]十三烷; 降龙涎香醚

Database IDs

• CAS Number: 6790-58-5
• EC Number: 229-861-2
• MDL Number: MFCD00134491
• PubChem SID: 162239415; 24901721; 24863228
• PubChem CID: 10857465
• FEMA ID: 3471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9823995
• LogD (pH = 7.4): 3.9823995
• Log P: 3.9823995
• Molar Refractivity: 71.4007 cm^3
• Polarizability: 28.72054 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)
• Optical Rotation: [α]20/D -29.5°, c = 1 in toluene; [α]20/D -29°, c = 1 in toluene
• Organoleptic: floral

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 99%
• Grade: NI
• Empirical Formula (Hill Notation): C16H28O

DETAILS

Sigma Aldrich - 379220

Packaging
5 g in glass bottle

Sigma Aldrich - W347108

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