1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene

• ChemBase ID: 147452
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CCC(=CC1)C(C)C
• Canonical SMILES: CC1=CCC(=CC1)C(C)C
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
• InChIKey: YKFLAYDHMOASIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
• IUPAC Traditional name: α terpinene
• Synonyms: 1-Isopropyl-4-methyl-1,4-cyclohexadiene; p-Mentha-1,4-diene; γ-Terpinene; gamma-Terpinene; 1-异丙基-4-甲基-1,4-环己二烯; 对薄荷-1,4-二烯; γ-松油烯

Database IDs

• CAS Number: 99-85-4
• EC Number: 202-794-6
• MDL Number: MFCD00001537
• Beilstein Number: 2038347
• PubChem SID: 24888685; 24888683; 162241640; 24901782; 24853370
• PubChem CID: 7461
• FEMA ID: 3559
• Council of Europe Number: 11025
• Flavis Number: 1.02

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.161879
• LogD (pH = 7.4): 3.161879
• Log P: 3.161879
• Molar Refractivity: 47.5528 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182 °C(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.85 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474; n20/D 1.474(lit.)
• Vapor Pressure: ~0.7 mmHg ( 20 °C)
• Vapor Density: 4.7 (vs air)
• Organoleptic: herbaceous; citrus

Safety Information

• RTECS: OS8070000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2319
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; ≥97.0% (GC); ≥98.5% (GC); 97%
• Grade: analytical standard, for terpene analysis; Halal; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - 223190

Packaging
5, 100 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 223190.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W355909

Packaging
1 kg in glass bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - 86478

Features and Benefits
Cassia, lime