11-Cyanoundecanoic acid

HCID 79879CAS 5810-18-4

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Basic information

Standard SMILES: N#CCCCCCCCCCCC(=O)O
InChIKey: YKHZGLKQBYTRHO-UHFFFAOYSA-N
Molecular formula: C12H21NO2
Average molar mass: 211.3 g/mol
Monoisotopic mass: 211.15722891

Names & identifiers

Preferred name: 11-Cyanoundecanoic acid
IUPAC: 11-cyanoundecanoic acid
English name: 11-Cyano-1-undecanoic acid
Molecular formula: C12H21NO2
Molecular weight: 211.3

Names & synonyms

11-Cyanoundecanoic acid5810-18-4Undecanoic acid, 11-cyano-UNII-2B6O27O3HO2B6O27O3HOEINECS 227-373-4NSC-59854DTXSID40206827NSC 59854RefChem:77800DTXCID70129318227-373-4

Show more names

CUA

11-CYANO-1-UNDECANOIC ACID11-CYANO-1-UNDECANOICACIDMFCD00002731NSC5985411-cyano-undecanoic acidSCHEMBL609292orb317648811-Cyanoundecanoic acid, 97%

Database identifiers

CAS: 5810-18-4
PubChem CID: 79879
DTXSID: DTXSID40206827
UNII: 2B6O27O3HO
EC Number: 227-373-4
Nikkaji: J21.849I

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 10
Heavy atoms: 15
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 57 °C · 57 °C
Boiling point: 381.7 · 381.7±15.0 °C(Predicted)
Density: 0.984 · 0.984±0.06 g/cm3(Predicted)
pka: 4.78 · 4.78±0.10(Predicted)
InChI: InChI=1S/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)
InChIKey: YKHZGLKQBYTRHO-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCC#N
FDA UNII: 2 B6O27O3HO · 2B6O27O3HO
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501