(1S,2S,6R,8S)-2,9,9-trimethyl-4-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

• ChemBase ID: 141238
• Molecular Formular: C13H21BO2
• Molecular Mass: 220.11564
• Monoisotopic Mass: 220.16346031
• SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)CC=C
• Canonical SMILES: C=CCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
• InChI: InChI=1S/C13H21BO2/c1-5-6-14-15-11-8-9-7-10(12(9,2)3)13(11,4)16-14/h5,9-11H,1,6-8H2,2-4H3/t9-,10-,11+,13-/m0/s1
• InChIKey: ZWEMLWHNKCNXMY-KQXIARHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,8S)-2,9,9-trimethyl-4-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• IUPAC Traditional name: (1S,2S,6R,8S)-2,9,9-trimethyl-4-(prop-2-en-1-yl)-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• Synonyms: (+)-Allylboronic acid pinanediol ester; (+)-烯丙基硼酸蒎烷二醇酯

Database IDs

• CAS Number: 131433-93-7
• PubChem SID: 162235473
• PubChem CID: 71310588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7718
• LogD (pH = 7.4): 3.7718
• Log P: 3.7718
• Molar Refractivity: 59.5125 cm^3
• Polarizability: 25.61975 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 0.990 g/mL at 25 °C
• Refractive Index: n20/D 1.475
• Optical Rotation: [α]20/D +30°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H21BO2

DETAILS

Sigma Aldrich - 694584

Packaging
1, 5 g in glass bottle