7a-ethyl-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

• ChemBase ID: 149652
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: CCC12COCN1COC2
• Canonical SMILES: CCC12COCN2COC1
• InChI: InChI=1S/C7H13NO2/c1-2-7-3-9-5-8(7)6-10-4-7/h2-6H2,1H3
• InChIKey: ZRCMGIXRGFOXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-ethyl-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
• IUPAC Traditional name: 7a-ethyl-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole
• Synonyms: 5-Ethyl-3,7-dioxa-1-azabicyclo[3.3.0]octane; Dihydro-7a-ethyloxazolo[3,4-c]oxazole; 5-Ethyl-1-aza-3,7-dioxabicyclo[3.3.0]octane; 5-乙基-3,7-二氧杂-1-氮杂双环[3.3.0]辛烷; 7a-乙基二氢-1H,3H,5H-噁唑并[3,4-c]噁唑; 5-乙基-1-氮杂-3,7-二氧杂双环[3.3.0]辛烷

Database IDs

• CAS Number: 7747-35-5
• EC Number: 231-810-4
• MDL Number: MFCD00192133
• Beilstein Number: 105946
• PubChem SID: 24866180; 162243815
• PubChem CID: 82190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8273568
• LogD (pH = 7.4): 0.83612365
• Log P: 0.8362366
• Molar Refractivity: 36.5885 cm^3
• Polarizability: 15.092001 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C/10 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.083 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21-36/37/38-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H13NO2

DETAILS

Sigma Aldrich - 417793

Packaging
1 L in glass bottle
250 mL in poly bottle