Carbamic acid, (6-hydroxyhexyl)-, phenylmethyl ester

HCID 4184071

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17996-12-2
Standard SMILES: O=C(NCCCCCCO)OCc1ccccc1
InChIKey: JMOQYRXPJQMWRQ-UHFFFAOYSA-N
Molecular formula: C14H21NO3
Average molar mass: 251.32 g/mol
Monoisotopic mass: 251.15214353

Names & identifiers

Preferred name: Carbamic acid, (6-hydroxyhexyl)-, phenylmethyl ester
IUPAC: benzyl N-(6-hydroxyhexyl)carbamate
English name: 6-(Z-amino)-1-hexanol
Molecular formula: C14H21NO3
Molecular weight: 251.32

Names & synonyms

Carbamic acid, (6-hydroxyhexyl)-, phenylmethyl esterRefChem:57388217996-12-2Benzyl (6-hydroxyhexyl)carbamate6-(Z-Amino)-1-hexanolBenzyl N-(6-hydroxyhexyl)carbamateN-Cbz-6-Amino-hexan-1-olMFCD00859036Cbz-6-Aminohexan-1-OlCarbamic acid, N-(6-hydroxyhexyl)-, phenylmethyl ester(6-Hydroxy-hexyl)-carbamic acid benzyl esterN-Cbz-6-hydroxyhexylamine

Show more names

Z-ACP(6)-OLZ-NH-(CH2)6-OHCarbamic acid, (6-hy6-(2-Amino)-1-hexanolCBZ-6-AMINO-HEXAN-1-OLBenzyl (6-hydroxyhexyl)

6-(N-Benzyloxycarbonylamino)-1-hexanolSCHEMBL234271N-Carbobenzyloxy-6-Aminohexan-1-ol6-(Z-Amino)-1-hexanol, >=98.0%AC-15144FT-06510956-(Cbz-amino)-1-hexanolorb3176376

Database identifiers

CAS: 17996-12-2
PubChem CID: 4184071
DTXSID: DTXSID80400443
Nikkaji: J405.769D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 18
Formal charge: 0
Complexity: 215

Physicochemical properties

Melting point: 80 · 80-82 °C
Boiling point: 419.6 · 419.6±38.0 °C(Predicted)
Density: 1.087 · 1.087±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.71 · 12.71±0.46(Predicted)
form: powder
Appearance: White to off-white Solid
BRN: 2121987 · 2121987
InChI: InChI=1S/C14H21NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17)
InChIKey: JMOQYRXPJQMWRQ-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)NCCCCCCO
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Hazard information

Regulatory InformationCarbamic acid, (6-hydroxyhexyl)-, phenylmethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.