tert-Butyl N-(4-hydroxybutyl)carbamate

HCID 545141CAS 75178-87-9

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)NCCCCO
InChIKey: LIYMTLVBAVHPBU-UHFFFAOYSA-N
Molecular formula: C9H19NO3
Average molar mass: 189.25 g/mol
Monoisotopic mass: 189.13649347

Names & identifiers

Preferred name: tert-Butyl N-(4-hydroxybutyl)carbamate
IUPAC: tert-butyl N-(4-hydroxybutyl)carbamate
English name: 4-(tert-ButoxycarbonylaMino)-1-butanol
Molecular formula: C9H19NO3
Molecular weight: 189.25

Names & synonyms

75178-87-9tert-Butyl N-(4-hydroxybutyl)carbamateDTXSID90337857RefChem:383803DTXCID20288944864-142-2tert-Butyl (4-hydroxybutyl)carbamate4-(Boc-amino)-1-butanol4-(tert-Butoxycarbonylamino)-1-butanol4-(t-Boc-amino)-1-butanolCarbamic acid, (4-hydroxybutyl)-, 1,1-dimethylethyl esterMFCD01861334

Show more names

4-Boc-Abu-olBOC-ABU(4)-OLBOC-NH-(CH2)4-OHBOC-4-AMINOBUTANOL4-BOC AMINO BUTANOL

tert-Butyl 4-hydroxybutylcarbamateN-Boc-4-aminobutanolN-(4-Hydroxybutyl)carbamic Acid tert-Butyl Estertert-Butyl(4-hydroxybutyl)carbamateBoc-4-Abu-oln-boc-4-amino-1-butanolSCHEMBL360927orb3177079

Database identifiers

CAS: 75178-87-9
PubChem CID: 545141
DTXSID: DTXSID90337857
EC Number: 864-142-2
Nikkaji: J793.448C

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 13
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 29 °C · 29 °C
Boiling point: 302.7 · 302.7±25.0 °C(Predicted)
Density: 1.02 g/mL · 1.02 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.456
Flash point: 29 °C · 29 °C
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 12.8 · 12.80±0.46(Predicted)
form: Liquid or Low Melting Solid
color: Colorless to yellow
BRN: 3603307 · 3603307
InChI: InChI=1S/C9H19NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h11H,4-7H2,1-3H3,(H,10,12)
InChIKey: LIYMTLVBAVHPBU-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCCCCO
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: Eyeshields, Gloves
WGK Germany: 3 · 3
F: 10 · 10-21
HazardClass: IRRITANT
HS Code: 29221985 · 29221985
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 3 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 CategoriesSkin Irrit. 2 (66.7%)

Safety data

F: 10-21
PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29221985
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

UsesBuilding block for spermidine analogues

Uses4-(tert-ButoxycarbonylaMino)-1-butanol can be used as an intermediate for the synthesis of polymers used for in vivo delivery polyconjugate systems.