2-Cycloheptylacetic acid

HCID 227401

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Basic information

CAS: 4401-20-1
Standard SMILES: O=C(O)CC1CCCCCC1
InChIKey: DQNWKASPZFJVMJ-UHFFFAOYSA-N
Molecular formula: C9H16O2
Average molar mass: 156.22 g/mol
Monoisotopic mass: 156.11502975

Names & identifiers

Preferred name: 2-Cycloheptylacetic acid
IUPAC: 2-cycloheptylacetic acid
English name: CYCLOHEPTYLACETIC ACID
Molecular formula: C9H16O2
Molecular weight: 156.22

Names & synonyms

2-cycloheptylacetic acid4401-20-1DTXSID70280877RefChem:470832DTXCID50232031670-247-2cycloheptylacetic acidCycloheptaneacetic acidMFCD01075701NSC-1897085LP565T62CYCLOHEPTYLACETICACID

Show more names

2-cycloheptylethanoic acidCycloheptylaceticacid,99%SCHEMBL177931SCHEMBL6043694SCHEMBL10587812UNII-85LP565T62DQNWKASPZFJVMJ-UHFFFAOYSA-NEAA40120

Database identifiers

CAS: 4401-20-1
PubChem CID: 227401
DTXSID: DTXSID70280877
UNII: 85LP565T62
EC Number: 670-247-2
Nikkaji: J856.769G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 124

Physicochemical properties

Melting point: 14 · 14-15°C
Boiling point: 110 · 110-112°C 1mm
Density: 1 · 1,023 g/cm3
refractive index: 1.4725 · 1.4725
Flash point: 110 · 110-112°C/1mm
storage temp.: Store at room temperature
pka: 4.72 · 4.72±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
BRN: 1935484 · 1935484
CAS DataBase Reference: 4401 · 4401-20-1
FDA UNII: 85 LP565T62 · 85LP565T62
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-51-41-37/38-22
Safety Statements: 26 · 26-36/37/39-39
HS Code: 2916200090 · 2916200090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.