4,4,6-trimethyl-2-(prop-1-en-2-yl)-5,6-dihydro-4H-1,3-oxazine

• ChemBase ID: 145885
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: CC1CC(N=C(O1)C(=C)C)(C)C
• Canonical SMILES: CC1OC(=NC(C1)(C)C)C(=C)C
• InChI: InChI=1S/C10H17NO/c1-7(2)9-11-10(4,5)6-8(3)12-9/h8H,1,6H2,2-5H3
• InChIKey: NXCYOVQRBLCDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-2-(prop-1-en-2-yl)-5,6-dihydro-4H-1,3-oxazine
• IUPAC Traditional name: 4,4,6-trimethyl-2-(prop-1-en-2-yl)-5,6-dihydro-1,3-oxazine
• Synonyms: 5,6-Dihydro-2-isopropenyl-4,4,6-trimethyl-4H-1,3-oxazine; 5,6-二氢-2-异丙烯基-4,4,6-三甲基-4H-1,3-噁嗪

Database IDs

• CAS Number: 39575-65-0
• MDL Number: MFCD00006118
• PubChem SID: 162240085
• PubChem CID: 123484

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3821645
• LogD (pH = 7.4): 2.5112367
• Log P: 2.5131576
• Molar Refractivity: 50.0125 cm^3
• Polarizability: 19.599905 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H17NO
• Classification: Rare Derivatives of Natural Compounds