CAS 15177-62-5 2-Methylcyclohexanecarboxylic acid (HCID 85811)

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Basic information

CAS: 15177-62-5
Standard SMILES: CC1CCCCC1C(=O)O
InChIKey: VSKXJRZPVDLHFY-UHFFFAOYSA-N
Molecular formula: C8H14O2
Average molar mass: 142.2 g/mol
Monoisotopic mass: 142.09937969

Names & identifiers

Preferred name: 2-Methylcyclohexanecarboxylic acid
IUPAC: 2-methylcyclohexane-1-carboxylic acid
English name: 2-Methyl-1-cyclohexanecarboxylic acid
Molecular formula: C8H14O2
Molecular weight: 142.2

Names & synonyms

56586-13-12-Methylcyclohexanecarboxylic acidCyclohexanecarboxylic acid, 2-methyl-2-Methyl-2-cyclohexanoic acidEINECS 260-272-3AI3-21681RefChem:476018260-272-32-Methyl-1-cyclohexanecarboxylic acid2-methylcyclohexane-1-carboxylic acidMFCD000749072-Methylcyclohexanecarboxylic Acid;

Show more names

6-Methyl-1-cyclohexanecarboxylic acid2-Methyl-1-cyclohexanecarboxylic acid,mixture of cis and trans2-Methyl-1-cyclohexanecarboxylic acid, mixture of cis and trans 99%

EINECS 239-227-7trans-2-Methylcyclohexanecarboxylic acidAI3-33905SCHEMBL301766SCHEMBL5397325SCHEMBL87900932-MethylcyclohexanecarboxylicacidSCHEMBL15415817

Database identifiers

CAS: 15177-62-5、56586-13-1
PubChem CID: 85811
DTXSID: DTXSID10901211
EC Number: 260-272-3
Nikkaji: J267.054B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: 79 · 79-80 °C
Boiling point: 241 · 241-242 °C/746 mmHg (lit.)
Density: 1.009 g/mL · 1.009 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4633(lit.)
Flash point: 180 °F · 180 °F
storage temp.: Store at room temperature
pka: 5.43 · 5.43±0.28(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C8H14O2/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey: VSKXJRZPVDLHFY-UHFFFAOYSA-N
SMILES: CC1CCCCC1C(O)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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%)；Eye Dam. 1 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 2916200090
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 26-39
hazard_class: 3
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H318
Limited Quantities: 5.0 L (1.3 gallons) (liquid)