CAS 20603-00-3 Hexahydro-1H-azepine-1-ethanol (HCID 88615)

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Basic information

CAS: 20603-00-3
Standard SMILES: OCCN1CCCCCC1
InChIKey: VMRYMOMQCYSPHS-UHFFFAOYSA-N
Molecular formula: C8H17NO
Average molar mass: 143.23 g/mol
Monoisotopic mass: 143.13101416

Names & identifiers

Preferred name: Hexahydro-1H-azepine-1-ethanol
IUPAC: 2-(azepan-1-yl)ethanol
English name: N-(2-Hydroxyethyl)hexamethyleneimine
Molecular formula: C8H17NO
Molecular weight: 143.23

Names & synonyms

2-(azepan-1-yl)ethanol20603-00-3n-(2-hydroxyethyl)hexamethyleneimineHexahydro-1H-azepine-1-ethanol1H-Azepine-1-ethanol, hexahydro-2-(hexamethyleneimino)ethanolEINECS 243-915-2DTXSID00174619NSC 506082-(n-Hexamethyleneimino)ethanol2-(1-azoniacyclohept-1-yl)ethanolN-(.beta.-Hydroxyethyl)hexamethyleneimine

Show more names

EGIS 59252-(Azepan-1-yl)TIMTEC-BB SBB0058442-(Perhydroazepino)ethanol2-(1-azepan-1-iumyl)ethanol

RefChem:146036DTXCID0097110N-(beta-Hydroxyethyl)hexamethyleneimine243-915-2VMRYMOMQCYSPHS-UHFFFAOYSA-N2-(azepan-1-yl)ethan-1-olMFCD000209882-(1-Azepanyl)ethanol

Database identifiers

CAS: 20603-00-3
PubChem CID: 88615
DTXSID: DTXSID00174619
UNII: GT6T7ST5PU
EC Number: 243-915-2
Nikkaji: J280.628B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 77.3

Physicochemical properties

Boiling point: 114 · 114-115 °C (23 mmHg)
Density: 1.059 · 1.059
refractive index: 1.483 · 1.483-1.486
Flash point: 114 · 114-115°C/23mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 15 · 15.00±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
Water Solubility: Fully miscible in water.
BRN: 104110 · 104110
InChI: InChI=1S/C8H17NO/c10-8-7-9-5-3-1-2-4-6-9/h10H,1-8H2
InChIKey: VMRYMOMQCYSPHS-UHFFFAOYSA-N
SMILES: N1(CCO)CCCCCC1
FDA UNII: 6 T7ST5PU · GT6T7ST5PU
Symbol(GHS): 5 · GHS05
Signal word: Warning
Hazard statements: 314 · H314-H318

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (88.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (88.6%)

Safety data

ridadr: UN2735
risk_code: 34-21/22
Signal word: Warning
Symbol(GHS): GHS05
hazard_code: C
safety_code: 45-36/37/39-26
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesN-(2-Hydroxyethyl)hexamethyleneimine is used in organic synthesis, building blocks. It is mainly involved as an intermediate in the synthesis of Bazedoxifene acetate.