2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene

• ChemBase ID: 110854
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC(C)C1CC=C(C)C=C1
• Canonical SMILES: CC1=CCC(C=C1)C(C)C
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
• InChIKey: OGLDWXZKYODSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene
• IUPAC Traditional name: α phellandrene; α-phellandrene
• Synonyms: α-Phellandrene; α-PHELLANDRENE; α-水芹烯

Database IDs

• CAS Number: 99-83-2
• EC Number: 202-792-5
• MDL Number: MFCD00040419
• PubChem SID: 162097050; 24901345
• PubChem CID: 7460
• FEMA ID: 2856
• Council of Europe Number: 2117
• Flavis Number: 1.006

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2055368
• LogD (pH = 7.4): 3.2055368
• Log P: 3.2055368
• Molar Refractivity: 47.8194 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: 175°C
• Flash Point: 116.6 °F; 47 °C
• Density: 0.85 g/ml; 0.85 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)
• Optical Rotation: [α]20/D -139 to -110°, neat
• Organoleptic: herbaceous; minty

Safety Information

• RTECS: OS8080000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38-43; R:10
• Safety Statements: 16-26-36/37; S:9-16-29
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• 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
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Grade: Halal
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - W285609

Packaging
1 kg in glass bottle
4, 8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum