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

HCID 545705CAS 114857-00-0
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C=O)NC(=O)OC(C)(C)C
InChIKey
OEQRZPWMXXJEKU-UHFFFAOYSA-N
Molecular formula
C8H15NO3
Average molar mass
173.21 g/mol
Monoisotopic mass
173.10519334

Names & identifiers

Preferred name
tert-butyl N-(1-oxopropan-2-yl)carbamate
IUPAC
tert-butyl N-(1-oxopropan-2-yl)carbamate
English name
Carbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester (9CI)
Molecular formula
C8H15NO3
Molecular weight
173.21

Names & synonyms

tert-butyl N-(1-oxopropan-2-yl)carbamateRefChem:895389848-557-6tert-Butyl (1-oxopropan-2-yl)carbamate114857-00-0(1-Methyl-2-oxoethyl)carbamic acid tert-butyl esterBoc-Ala-AldehydeN-Boc-aminopropanalN-Boc-2-aminopropanalMFCD12031700Carbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl esterCarbamic acid, N-(1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester
Show more names
N-Boc-DL-alaninaltert-Butyl (1-oxopropan-2-yl)N-(1-Methyl-2-oxoethyl)-carbamic acid tert-butyl esterCarbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester (9CI)
(1-Methyl-2-oxo-ethyl)-carbamic acid tert-butyl estern-boc-l-alaninaltert-butyl 1-oxopropan-2-ylcarbamateN-Boc-amino-propanal2-(tert-butoxycarbonylamino)propionaldehydeN-Boc-2-aminopropionaldehydeSCHEMBL963465SCHEMBL2401751

Database identifiers

CAS
114857-00-0
PubChem CID
545705
DTXSID
DTXSID20337966
EC Number
848-557-6
Nikkaji
J858.298J

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
55.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
12

Physicochemical properties

Melting point
83.5 · 83.5-84.5 °C(Solv: hexane (110-54-3))
Boiling point
248.5 · 248.5±23.0 °C(Predicted)
Density
1.015 · 1.015
storage temp.
-20 °C · Inert atmosphere,Store in freezer, under -20°C
pka
11.43 · 11.43±0.46(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code
2924297099
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H335-H319
Precautionary statements
P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Suppliers41 total

上海康恩博医药科技有限公司17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

20 records
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Linked notes

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