N-(1,1-diethoxyethyl)(tert-butoxy)carbohydrazide

• ChemBase ID: 141516
• Molecular Formular: C11H24N2O4
• Molecular Mass: 248.31926
• Monoisotopic Mass: 248.17360726
• SMILES: CCOC(C)(N(C(=O)OC(C)(C)C)N)OCC
• Canonical SMILES: CCOC(N(C(=O)OC(C)(C)C)N)(OCC)C
• InChI: InChI=1S/C11H24N2O4/c1-7-15-11(6,16-8-2)13(12)9(14)17-10(3,4)5/h7-8,12H2,1-6H3
• InChIKey: CNGTWHVGDGACIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-diethoxyethyl)(tert-butoxy)carbohydrazide
• IUPAC Traditional name: N-(1,1-diethoxyethyl)tert-butoxycarbohydrazide
• Synonyms: 1-N-Boc-1-hydrazinoacetaldehyde diethyl acetal; 1-N-Boc-1-肼基乙醛缩二乙醇

Database IDs

• CAS Number: 1053659-75-8
• PubChem SID: 162235750
• PubChem CID: 71310646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1513758
• LogD (pH = 7.4): 2.1532977
• Log P: 2.1533222
• Molar Refractivity: 65.949 cm^3
• Polarizability: 25.752003 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.995 g/mL at 25 °C
• Refractive Index: n20/D 1.438

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H24N2O4

DETAILS

Sigma Aldrich - 691917

Packaging
1, 5 g in glass bottle