{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate

• ChemBase ID: 146507
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CC(=O)OCC1=CCC2CC1C2(C)C
• Canonical SMILES: CC(=O)OCC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3
• InChIKey: BKATZVAUANSCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate
• IUPAC Traditional name: {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate
• Synonyms: (1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methyl acetate; (-)-Myrtenyl acetate; 乙酸-2-蒎烯-10-醇酯; (-)-乙酸桃金娘烯酯

Database IDs

• CAS Number: 1079-01-2
• EC Number: 214-088-5
• MDL Number: MFCD00126976
• Beilstein Number: 4309977
• PubChem SID: 24901876; 162240702
• PubChem CID: 61262
• FEMA ID: 3765
• Council of Europe Number: 10887
• Flavis Number: 9.302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9620157
• LogD (pH = 7.4): 1.9620157
• Log P: 1.9620157
• Molar Refractivity: 55.6485 cm^3
• Polarizability: 21.895538 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135 °C/38 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)
• Optical Rotation: [α]20/D -47°, neat
• Organoleptic: herbaceous; sweet

Safety Information

• RTECS: DT6500000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: Kosher
• Empirical Formula (Hill Notation): C12H18O2

DETAILS

Sigma Aldrich - W376507

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