CAS 918-84-3 Pentane, 3-chloro-3-methyl- (HCID 136701)

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Basic information

CAS: 918-84-3
Standard SMILES: CCC(C)(Cl)CC
InChIKey: SGWJUIFOPCZXMR-UHFFFAOYSA-N
Molecular formula: C6H13Cl
Average molar mass: 120.62 g/mol
Monoisotopic mass: 120.0705781

Names & identifiers

Preferred name: Pentane, 3-chloro-3-methyl-
IUPAC: 3-chloro-3-methylpentane
English name: 3-CHLORO-3-METHYLPENTANE
Molecular formula: C6H13Cl
Molecular weight: 120.62

Names & synonyms

3-Chloro-3-methylpentane918-84-3Pentane, 3-chloro-3-methyl-DTXSID80238703RefChem:859896DTXCID90161194627-006-1Diethylmethylcarbinyl chloride3-chloro-3-methyl-pentaneMFCD000008193-Methyl-3-chloropentaneSCHEMBL665337

Show more names

Pentane,3-chloro-3-methyl-3-Chloro-3-methylpentane 97%diethylmethylcarbinylchloride1-ethyl-1-methylpropylchloride

SCHEMBL78728611-Ethyl-1-methylpropyl chloride1-methyl-1-ethyl-propyl chloride3-Chloro-3-methylpentane, 97%AKOS015916539AS-88476SY293512

Database identifiers

CAS: 918-84-3
PubChem CID: 136701
DTXSID: DTXSID80238703
EC Number: 627-006-1
Nikkaji: J101.079D

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 46

Experimental & physicochemical properties

Kovats Retention Index · 2 items

839；840；841

939；944；956

Physicochemical properties

Melting point: -35.1 °C · -35.1°C (estimate)
Boiling point: 115 · 115-116 °C/760 mmHg (lit.)
Density: 0.885 g/mL · 0.885 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4211(lit.)
Flash point: 49 °F · 49 °F
form: liquid
InChI: 1S/C6H13Cl/c1-4-6(3,7)5-2/h4-5H2,1-3H3
InChIKey: SGWJUIFOPCZXMR-UHFFFAOYSA-N
SMILES: CCC(C)(Cl)CC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；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]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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 CategoriesFlam. Liq. 2 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 2
risk_code: 11-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-26-36/37/39
hazard_class: 3.1

Chemistry & industry

Applications · 1 item

Uses3-Chloro-3-methylpentane(3C3MP) has structure similar to tertiary chloride groups which are formed as structural defects during the radical polymerization of vinyl chloride (VC). Therefore, 3C3MP is an ideal model compound to study if tertiary chloride defect present in commercial PVC can be active initiating species for metal-catalyzed living radical graft copolymerization. 3C3MP can also be used as a reactant to prepare chloro(1-ethyl-1-methylpropyl)magnesium (Grignard reagent), which is used in the Kumada–Tamao–Corriu coupling reaction.