4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester

HCID 24124

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Basic information

CAS: 7500-55-2
Standard SMILES: COC(=O)C1CC=CCC1C(=O)OC
InChIKey: DVVAGRMJGUQHLI-UHFFFAOYSA-N
Molecular formula: C10H14O4
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.08920892

Names & identifiers

Preferred name: 4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
IUPAC: dimethyl cyclohex-4-ene-1,2-dicarboxylate
English name: dimethyl cyclohex-3-ene-1,6-dicarboxylate
Molecular formula: C10H14O4
Molecular weight: 198.22

Names & synonyms

Dimethyl 4-cyclohexene-1,2-dicarboxylate7500-55-24-CYCLOHEXENE-1,2-DICARBOXYLIC ACID, DIMETHYL ESTERNSC 401683BRN 1876401AI3-034084-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl esterDTXSID50884392RefChem:522301DTXCID801000932633-295-5dimethyl cyclohex-4-ene-1,2-dicarboxylate

Show more names

RP-1【ester】dimethyl cyclohex-3-ene-1,6-dicarboxylate4-Cyclohexene-1,2-dicarboxylic acid dimethyl ester1-Cyclohexene-4,5-dicarboxylic acid dimethyl ester(1R)-4-Cyclohexene-1β,2β-dicarboxylic acid dimethyl ester(1S,2S)-4-Cyclohexene-1,2-dicarboxylic acid dimethyl ester(1R,2R)-4-Cyclohexene-1,2-dicarboxylic acid dimethyl ester

RP 1 (ester)RP 1Dimethyl trans-cyclohex-4-ene-1,2-dioatestarbld0018115cis-4-Cyclohexene-1,2-dicarboxylic Acid Dimethyl EsterNCIOpen2_000700SCHEMBL4180704-Cyclohexene-1, dimethyl ester

Database identifiers

CAS: 7500-55-2
PubChem CID: 24124
DTXSID: DTXSID50884392
EC Number: 633-295-5
Nikkaji: J15.014B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 231

Experimental & physicochemical properties

Kovats Retention Index1359；1365；1373；1381

Physicochemical properties

EPA Substance Registry System: 4 · 4-Cyclohexene-1,2-dicarboxylic acid, dimethyl ester (7500-55-2)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 318 · H318-H335-H315
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, 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 CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H318-H335-H315
Precautionary statements: P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362