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

• ChemBase ID: 71340
• Molecular Formular: C14H25BO2
• Molecular Mass: 236.1581
• Monoisotopic Mass: 236.19476044
• SMILES: [C@@]12([C@@H]3C([C@@H](C3)C[C@H]1OB(O2)CCCC)(C)C)C
• Canonical SMILES: CCCCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
• InChI: InChI=1S/C14H25BO2/c1-5-6-7-15-16-12-9-10-8-11(13(10,2)3)14(12,4)17-15/h10-12H,5-9H2,1-4H3/t10?,11?,12-,14+/m1/s1
• InChIKey: IMUJPBOUZJFWJB-YZVRNYIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,8S)-4-butyl-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• IUPAC Traditional name: (1S,2S,6R,8S)-4-butyl-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane; (1S,2S,6R,8S)-4-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• Synonyms: n-Butaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester; (1S,2S,3R,5S)-(+)-2,3-Pinanediol butylboronate; 1-Butylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester; 正丁基硼酸(1S,2S,3R,5S)-(+)-2,3-蒎烷二醇酯

Database IDs

• CAS Number: 85167-10-8
• MDL Number: MFCD09037499
• PubChem SID: 162036930
• PubChem CID: 10911528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3832
• LogD (pH = 7.4): 4.3832
• Log P: 4.3832
• Molar Refractivity: 64.0694 cm^3
• Polarizability: 27.702463 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4629
• Optical Rotation: +25 (c=1 in chloroform)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: 否

Product Information

• Purity: 95%