(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

• ChemBase ID: 138208
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=O)OC1[C@]2(CC[C@H](C2)C1(C)C)C
• Canonical SMILES: CC(=O)OC1[C@@]2(C)CC[C@@H](C1(C)C)C2
• InChI: InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m1/s1
• InChIKey: JUWUWIGZUVEFQB-MAZPRZIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• IUPAC Traditional name: (1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• Synonyms: 1,3,3-Trimethyl-2-norbornanyl acetate; Fenchyl acetate, mixture of α- and β-; 乙酸1,3,3-三甲基-2-降冰片酯; 乙酸葑酯

Database IDs

• CAS Number: 13851-11-1
• EC Number: 237-588-5
• MDL Number: MFCD00083571
• PubChem SID: 24901684; 162232466
• PubChem CID: 61696
• FEMA ID: 3390
• Council of Europe Number: 11769
• Flavis Number: 9.269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5864909
• LogD (pH = 7.4): 2.5864909
• Log P: 2.5864909
• Molar Refractivity: 54.3118 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Optical Rotation: [α]22/D +54°, neat
• Organoleptic: sweet

Safety Information

• RTECS: RB7660000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: NI
• Empirical Formula (Hill Notation): C12H20O2

DETAILS

Sigma Aldrich - W339008

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum