4-Methylcyclohexanecarboxylic acid

HCID 20330

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Basic information

CAS: 13064-83-0
Standard SMILES: CC1CCC(C(=O)O)CC1
InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N
Molecular formula: C8H14O2
Average molar mass: 142.2 g/mol
Monoisotopic mass: 142.09937969

Names & identifiers

Preferred name: 4-Methylcyclohexanecarboxylic acid
IUPAC: 4-methylcyclohexane-1-carboxylic acid
English name: 4-Methylcyclohexanecarboxylic acid
Molecular formula: C8H14O2
Molecular weight: 142.2

Names & synonyms

4-METHYLCYCLOHEXANECARBOXYLIC ACID4331-54-8UNII-PDA15MV7IODTXSID80195822EINECS 224-369-4PDA15MV7IOCyclohexanecarboxylic acid, 4-methyl-RefChem:99862DTXCID20118313224-369-4QTDXSEZXAPHVBI-UHFFFAOYSA-N13064-83-0

Show more names

4-METHYL-CYCLOHEXANECARBOXYLIC ACIDCyclohexanecarboxylic acid,4-methyl-4-Methylcyclohexanecarboxylic Acid 4-Methyl-1-cyclohexanecarboxylic acid 99%4-Methyl-1-cyclohexanecarboxylic acid 95+%4-METHYL-1-CYCLOHEXANECARBOXYLICACID(CIS+TRANS)4-MethylcyclohexanecarboxylicAcid(cis-andtrans-mixture)>4-Methylcyclohexanecarboxylic acid,mixture of cis and trans

trans-4-Methylcyclohexanecarboxylic acidcis-4-Methylcyclohexanecarboxylic acid934-67-84-methylcyclohexane-1-carboxylic acid4-Methyl-1-cyclohexanecarboxylic acidCYCLOHEXANECARBOXYLIC ACID, 4-METHYL-, TRANS-trans-4-Methyl-1-cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-methyl-, cis-

Database identifiers

CAS: 13064-83-0、4331-54-8、934-67-8
PubChem CID: 20330
DTXSID: DTXSID80195822
UNII: 70F0I2AMTV、M7DSK28350
EC Number: 213-289-5、224-369-4、235-959-6
Nikkaji: J135.792A、J135.793J、J76.409D

Properties

Computed structural properties

XLogP: 2.1
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: 123

Physicochemical properties

Melting point: 110 °C · 110 °C
Boiling point: 134 · 134-136 °C/15 mmHg (lit.)
Density: 1.005 g/mL · 1.005 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4598(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DMSO, Methanol
pka: 4.92 · 4.92±0.10(Predicted)
form: Oil
color: Clear Colorless
InChI: InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(C)CC1
FDA UNII: 15 MV7IO · PDA15MV7IO
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 2 · 2
HS Code: 29162090 · 29162090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Acute Tox. 4 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
hs_code: 29162090
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Methyl-1-cyclohexanecarboxylic acid was used to investigate the palladium core-porous silica shell-nanoparticles catalyzed hydrogenation of 4-carboxybenzaldehyde (4-CBA) to p-toluic acid. It was also used in the synthesis of substituted cyclohexyl carbonyl chlorides.