CAS 6329-61-9 Decahydroisoquinoline (HCID 97812)

Names & identifiers

Preferred name: Decahydroisoquinoline
IUPAC: 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
English name: Decahydroisoquinoline
Molecular formula: C9H17N
Molecular weight: 139.24

Names & synonyms

Decahydroisoquinoline6329-61-9PerhydroisoquinolineIsoquinoline, decahydro-Perhydroisoquinoline,c&tEINECS 228-702-4NSC 43479RefChem:131168228-702-4NENLYAQPNATJSU-UHFFFAOYSA-NMFCD000120961,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

Show more names

Perhydroisoquinoline 96%perhydroisoquinoline(PHIQ)Decahydroisoquinoline Decahydroisoquinoline ISO 9001：2015 REACHdecahydroisoQUINOLINE:perhydroisoQUINOLINE

CIS-DECAHYDROISOQUINOLINE2744-08-33-azabicyclo[4.4.0]decaneNSC43479decahydroiso-quinolinePerhydroisoquinoline, 96%SCHEMBL5159SCHEMBL14772

Database identifiers

CAS: 6329-61-9
PubChem CID: 97812
DTXSID: DTXSID80902755
EC Number: 228-702-4
Nikkaji: J206.930J

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 111

Experimental & physicochemical properties

Kovats Retention Index1520；1560

Physicochemical properties

Melting point: 180 °C · 180 °C
Boiling point: 211 · 211-214 °C(lit.)
Density: 0.936 g/mL · 0.936 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4904(lit.)
Flash point: 175 °F · 175 °F
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Methanol
form: clear liquid
pka: 11.84 · 11.84±0.20(Predicted)
color: Colorless to Light yellow to Light orange
InChI: InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2
InChIKey: NENLYAQPNATJSU-UHFFFAOYSA-N
SMILES: C1C2C(CCCC2)CCN1
CAS DataBase Reference: 6329 · 6329-61-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HS Code: 2933.49 · 2933.49.7000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 (97.6%): 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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 2933.49.7000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesPerhydroisoquinoline has been used in the synthesis of nelfinavir mesylate.

General DescriptionSpectroscopic investigations of charge-transfer complexes of perhydroisoquinoline with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone, p-chloranil and 7,7′,8,8′-tetracyanoquinodimethane has been reported.