5-methyl-2-(propan-2-yl)cyclohexan-1-ol

• ChemBase ID: 103388
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CC(C)C1CCC(C)CC1O
• Canonical SMILES: CC1CCC(C(C1)O)C(C)C
• InChI: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3
• InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: menthol natural
• Synonyms: 2-isopropyl-5-methylcyclohexanol; Menthol solution; (±)-Menthol; Menthol; DL-Menthol; (±)-2-Isopropyl-5-methylcyclohexanol; 5-Methyl-2-(1-methylethyl)-cyclohexanol; (1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol; (-)-MENTHOL; p-Menthan-3-ol; 2-Isopropyl-5-methylcyclohexanol; Hexahydrothymol; MENTHOL; D-p-Menthan-3-ol; (1S,2R,5S)-2-Isopropyl-5-methylcyclohexanol; (+)-MENTHOL; (+)-NEOMENTHOL; Menthol; 薄荷醇 溶液; (±)-薄荷醇; 2-异丙基-5-甲基环己醇; 六氢百里香酚; 薄荷醇; DL-薄荷醇; 薄荷醇

Database IDs

• CAS Number: 2216-51-5; 1490-04-6; 2216-52-6; 15356-70-4; 89-78-1
• EC Number: 216-074-4; 239-388-3; 201-939-0; 218-690-9
• MDL Number: MFCD00001484
• Beilstein Number: 3194263
• Merck Index: 145837
• PubChem SID: 24901226; 24882796; 24879219; 24882114; 162090376; 24896764
• PubChem CID: 1254
• FEMA ID: 2665
• Council of Europe Number: 63
• Flavis Number: 2.015

CALCULATED PROPERTIES

• Acid pKa: 19.549648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.664273
• LogD (pH = 7.4): 2.6642733
• Log P: 2.6642733
• Molar Refractivity: 47.4453 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C; 34-36 °C(lit.); 34-36°C; 43°C; 5 °C
• Boiling Point: 175 °C at 1013 hPa; 212°C; 212-216°C; 216 °C(lit.)
• Flash Point: 100°C; 199.4 °F; 93 °C; 93.3°C; 93°C(199°F)
• Density: .895 g/cm^3 at 20 °C; 0.89 g/mL at 25 °C(lit.); 0.890; 0.890 g/ml
• Refractive Index: 1.4615
• Vapor Pressure: 0.8 mmHg ( 20 °C); 1.3 hPa at 55 °C
• Organoleptic: woody; minty; camphoraceous

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GW0554000; OT0350000; OT0525000; OT0700000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1888
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-40-41-48/20/22; 37/38-41; R:36/37/38
• Safety Statements: 26-36; 26-36/37/39; 26-37/39-60; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H351-H373; H315-H318-H335; H315-H318-H335-H351-H373; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515); FDA 21 CFR (182.20)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0%; ≥98.0% (GC); 95+%; 98+%; 99%
• Concentration: 30 wt. % in chloroform-d (99.8 atom % D); 50% in chloroform-d (99.9 atom % D)
• Grade: Kosher; LC-NMR reference standard; NI; NMR reference standard; SAJ special grade
• Compostion: chromium(III) acetylacetonate, 0.5%
• Quality: racemic
• NMR tube O.D. × L: 5 mm × 8 in.
• Empirical Formula (Hill Notation): C10H20O

DETAILS

MP Biomedicals - 02151599

(5-Methyl-2-(1-methylethyl)-cyclohexanol) -50° (c=10, ethanol)

MP Biomedicals - 02151598

(D-p-Menthan-3-ol) +48° (c=10, ethanol)

Sigma Aldrich - W266507

Biochem/physiol Actions
Taste at 25 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
4 kg in poly drum

Sigma Aldrich - 63670

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 551376

Features and Benefits
APT and DEPT demonstration

Sigma Aldrich - M2772

Packaging
5, 100, 500 g in poly bottle