2-(3-Chloropropyl)-2-methyl-1,3-dioxolane

HCID 80079

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Basic information

CAS: 5978-08-5
Standard SMILES: CC1(CCCCl)OCCO1
InChIKey: OFERIRWCHSOJJT-UHFFFAOYSA-N
Molecular formula: C7H13ClO2
Average molar mass: 164.63 g/mol
Monoisotopic mass: 164.06040734

Names & identifiers

Preferred name: 2-(3-Chloropropyl)-2-methyl-1,3-dioxolane
IUPAC: 2-(3-chloropropyl)-2-methyl-1,3-dioxolane
English name: 5-Chloro-2-pentanone cyclic ethylene ketal
Molecular formula: C7H13ClO2
Molecular weight: 164.63

Names & synonyms

2-(3-Chloropropyl)-2-methyl-1,3-dioxolane5978-08-52,2-(Ethylenedioxy)-5-chloropentaneMLK2GJP7MANSC-135783EINECS 227-776-51,3-Dioxolane, 2-(3-chloropropyl)-2-methyl-NSC 135783OFERIRWCHSOJJT-UHFFFAOYSA-DTXSID702085164,4-(ETHYLENEDIOXY)PENTYL CHLORIDE5-CHLOROPENTAN-2-ONE ETHYLENE ACETAL

Show more names

4,4-(Ethylenedioxy)pentyl chloride.5-Chloro-2-pentanone ethylene acetal2-Methyl-(3-chloropropyl)-1,3-dioxolane5-CHLORO-2-PENTANONE ETHYLENE KETAL 97%5-Chloro-2-pentanone ethylene ketal,97%2-(3-CHLOROPROPYL)-2-METHYL-1 3- &5-Chloro-2-pentanone cyclic ethylene ketal

RefChem:455437DTXCID20131007227-776-5InChI=1/C7H13ClO2/c1-7(3-2-4-8)9-5-6-10-7/h2-6H2,1H35-Chloro-2-pentanone ethylene ketalMFCD00003217NSC1357831, 2-(3-chloropropyl)-2-methyl-

Database identifiers

CAS: 5978-08-5
PubChem CID: 80079
DTXSID: DTXSID70208516
UNII: MLK2GJP7MA
EC Number: 227-776-5
Nikkaji: J129.322B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 99.8

Physicochemical properties

Boiling point: 73 · 73-76 °C/7 mmHg (lit.)
Density: 1.094 g/mL · 1.094 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.449(lit.)
Flash point: 163 °F · 163 °F
form: Liquid
color: Clear colorless to light yellow
Specific Gravity: 1.094 · 1.094
BRN: 104617 · 104617
InChI: 1S/C7H13ClO2/c1-7(3-2-4-8)9-5-6-10-7/h2-6H2,1H3
InChIKey: OFERIRWCHSOJJT-UHFFFAOYSA-N
SMILES: CC1(CCCCl)OCCO1
FDA UNII: 2 GJP7MA · MLK2GJP7MA
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H227
Precautionary statements: 210 · P210-P264-P280-P301+P312-P330-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
F: 21 · 21
HS Code: 29329900 · 29329900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Regulatory Information1,3-Dioxolane, 2-(3-chloropropyl)-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified

Safety data

F: 21
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 29329900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H227
Precautionary statements: P210-P264-P280-P301+P312-P330-P370+P378-P403+P235-P501