p-Menthane-3-carboxylic acid

HCID 97896

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 39668-86-5
Standard SMILES: CC1CCC(C(C)C)C(C(=O)O)C1
InChIKey: MNVSUVYRIVXDBK-UHFFFAOYSA-N
Molecular formula: C11H20O2
Average molar mass: 184.27 g/mol
Monoisotopic mass: 184.14632988

Names & identifiers

Preferred name: p-Menthane-3-carboxylic acid
IUPAC: 5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
English name: p-menthane-3-carboxylic acid
Molecular formula: C11H20O2
Molecular weight: 184.28

Names & synonyms

39668-86-5p-Menthane-3-carboxylic acidEINECS 254-582-8Cyclohexanecarboxylic acid, 5-methyl-2-(1-methylethyl)-AI3-32584NSC 55371RefChem:169350254-582-82-isopropyl-5-methyl-cyclohexanecarboxylic acid2-isopropyl-5-methylcyclohexanecarboxylic acid5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

Show more names

para-menthan-3-carboxylic acid

(1S,2R,5S)-2-Isopropyl-5-methylcyclohexanecarboxylic acid62309-29-9NSC55371MFCD09033790menthane carboxylic acidMenthane-3-carboxylic acidSCHEMBL4648505-Methyl-2-(1-methylethyl)cyclohexanecarboxylic acid

Database identifiers

CAS: 39668-86-5
PubChem CID: 97896
DTXSID: DTXSID30864657
EC Number: 254-582-8
Nikkaji: J261.428F

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 187

Physicochemical properties

Melting point: 65 °C · 65 °C
Boiling point: 165 °C · 165 °C(Press: 6 Torr)
Density: 0.9716 g/cm3 · 0.9716 g/cm3
pka: 5.25 · 5.25±0.41(Predicted)
LogP: 3.64 · 3.640 (est)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

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