2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate

• ChemBase ID: 149144
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: CC1CCC(CC2=C1CCC2C)C(C)(C)OC(=O)C
• Canonical SMILES: CC(=O)OC(C1CCC(C2=C(C1)C(C)CC2)C)(C)C
• InChI: InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3
• InChIKey: DRFSOBZVMGLICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate
• IUPAC Traditional name: 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate
• Synonyms: Guaicwood acetate; 乙酸愈创木酚酯

Database IDs

• MDL Number: MFCD00021271
• PubChem SID: 162243312; 24902091
• PubChem CID: 61079

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.858234
• LogD (pH = 7.4): 3.858234
• Log P: 3.858234
• Molar Refractivity: 78.3924 cm^3
• Polarizability: 31.111101 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242 °C(lit.)
• Density: 0.977 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4905(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C17H28O2

DETAILS

Sigma Aldrich - W522007

Packaging
1 kg in glass bottle
1 sample in glass bottle