tert-butyl N-[3-(hydroxymethyl)cyclohexyl]carbamate

HCID 22106830

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Basic information

CAS: 347184-89-8
Standard SMILES: CC(C)(C)OC(=O)NC1CCCC(CO)C1
InChIKey: LBJSEPNOVVUVJA-UHFFFAOYSA-N
Molecular formula: C12H23NO3
Average molar mass: 229.32 g/mol
Monoisotopic mass: 229.1677936

Names & identifiers

Preferred name: tert-butyl N-[3-(hydroxymethyl)cyclohexyl]carbamate
IUPAC: tert-butyl N-[3-(hydroxymethyl)cyclohexyl]carbamate
English name: tert-butyl (3-(hydroxymethyl)cyclohexyl)carbamate
Molecular formula: C12H23NO3
Molecular weight: 229.32

Names & synonyms

347184-89-8tert-butyl N-[3-(hydroxymethyl)cyclohexyl]carbamatetert-butyl N-(3-(hydroxymethyl)cyclohexyl)carbamateRefChem:895856865-170-8tert-butyl (3-(hydroxymethyl)cyclohexyl)carbamatetert-Butyl [3-(hydroxymethyl)cyclohexyl]carbamate(3-hydroxymethyl-cyclohexyl)-carbamic acid tert-butyl ester920966-17-2(1R,3R)-(3-Hydroxymethyl-cyclohexyl)-carbamic acid tert-butyl ester(1R,3S)-(3-Hydroxymethyl-cyclohexyl)-carbamic acid tert-butyl ester1702382-05-5

Show more names

Carbamic acid, [3-(hydroxymethyl)cyclohexyl]-, 1,1-dimethylethyl ester (9CI)

1932044-57-9(1R,3R)-(3-Hydroxymethyl-cyclohexyl)-carbamicacidtert-butylester(1R,3S)-(3-Hydroxymethyl-cyclohexyl)-carbamicacidtert-butylestercis-(3-Hydroxymethyl-cyclohexyl)-carbamic acid tert-butyl esterTert-Butyl Trans-(3-Hydroxymethyl)Cyclohexylcarbamate(1S,3R)-(3-Hydroxymethyl-cyclohexyl)-carbamic acid tert-butyl esterMFCD24469643SCHEMBL2377443

Database identifiers

CAS: 347184-89-8
PubChem CID: 22106830
EC Number: 865-170-8

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 235

Physicochemical properties

Boiling point: 351.6 · 351.6±11.0 °C(Predicted)
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
pka: 12.48 · 12.48±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P