tert-butyl N-(1-hydroxybutan-2-yl)carbamate

• ChemBase ID: 88877
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: N(C(=O)OC(C)(C)C)C(CC)CO
• Canonical SMILES: CCC(NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C9H19NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h7,11H,5-6H2,1-4H3,(H,10,12)
• InChIKey: LQRGWGOFPUXNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxybutan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxybutan-2-yl)carbamate
• Synonyms: [1-(Hydroxymethyl)propyl]carbamic acid 1,1-dimethylethyl ester; N-BOC-DL-2-Amino-1-butanol 97%; [1-(Hydroxymethyl)propyl]carbamic acid 1,1-dimethylethyl ester; N-Boc-DL-2-amino-1-butanol; [1-(羟甲基)丙基]氨基甲酸叔丁酯; N-Boc-DL-2-氨基-1-丁醇

Database IDs

• CAS Number: 138373-86-1
• MDL Number: MFCD07783021
• PubChem SID: 162075775; 24884312
• PubChem CID: 15339785

CALCULATED PROPERTIES

• Acid pKa: 14.498967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.115634
• LogD (pH = 7.4): 1.1156338
• Log P: 1.115634
• Molar Refractivity: 50.0269 cm^3
• Polarizability: 19.85728 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F; 110°C
• Refractive Index: 1.45; n20/D 1.450

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H19NO3

DETAILS

Sigma Aldrich - 657786

Packaging
1, 5 g in glass bottle