CAS 3697-68-5 Ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate (HCID 12450336)

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Basic information

CAS: 3697-68-5
Standard SMILES: CCOC(=O)C1(CO)CC1
InChIKey: PAILVKQSHRJIPE-UHFFFAOYSA-N
Molecular formula: C7H12O3
Average molar mass: 144.17 g/mol
Monoisotopic mass: 144.07864424

Names & identifiers

Preferred name: Ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
IUPAC: ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
English name: 1-HYDROXYMETHYL-CYCLOPROPANECARBOXYLIC ACID ETHYL ESTER
Molecular formula: C7H12O3
Molecular weight: 144.17

Names & synonyms

3697-68-5Ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylateDTXSID50498796RefChem:341999DTXCID90449606844-793-9ethyl 1-(hydroxymethyl)cyclopropanecarboxylate1-Hydroxymethyl-cyclopropanecarboxylic acid ethyl esterMFCD09759206Ethyl 1-hydroxymethylcyclopropanecarboxylateCyclopropanecarboxylic acid, 1-(hydroxymethyl)-, ethyl esterSCHEMBL164041

Show more names

Ethyl 1-(hydroxymethyl)1,1 Cyclopropane dicarboxylic acid ethyl esterEthyl1-(hydroxymethyl)cyclopropanecarboxylate,97%1-Hydroxymethyl-cyclopropanecarboxylic ethyl esterEthyl 1-(hydroxyMethyl)cyclopropanecarboxylate, 97%1-(hydroxymethyl)-Cyclopropanecarboxylic acid ethyl ester (7CI 8CI 9CI ACI)

PAILVKQSHRJIPE-UHFFFAOYSA-NEthyl 1-hydroxymethyl-cyclopropaneAKOS006326934CS-W018860DS-15134SY045896DB-069476ethyl1-(hydroxymethyl)cyclopropanecarboxylate

Database identifiers

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 90 · 90-94 °C(Press: 8 Torr)
Density: 1.159 · 1.159±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 15.1 · 15.10±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C7H12O3/c1-2-10-6(9)7(5-8)3-4-7/h8H,2-5H2,1H3
InChIKey: PAILVKQSHRJIPE-UHFFFAOYSA-N
SMILES: C1(CO)(C(OCC)=O)CC1
CAS DataBase Reference: 3697 · 3697-68-5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2918199890 · 2918199890

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

hs_code: 2918199890
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313