1-methylcyclohexa-1,4-diene

• ChemBase ID: 108719
• Molecular Formular: C7H10
• Molecular Mass: 94.1543
• Monoisotopic Mass: 94.07825032
• SMILES: CC1=CCC=CC1
• Canonical SMILES: CC1=CCC=CC1
• InChI: InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
• InChIKey: QDXQAOGNBCOEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohexa-1,4-diene
• IUPAC Traditional name: 1-methylcyclohexa-1,4-diene
• Synonyms: 1-METHYL-1,4-CYCLOHEXADIENE; 1-Methyl-1,4-cyclohexadiene; 1-甲基-1,4-环己二烯

Database IDs

• CAS Number: 4313-57-9
• EC Number: 224-329-6
• MDL Number: MFCD00001538
• Beilstein Number: 1560168
• PubChem SID: 24902036; 162094183
• PubChem CID: 78006

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 2.18693
• Molar Refractivity: 34.1212 cm^3
• Polarizability: 12.473443 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115 °C(lit.); 114-115°C
• Flash Point: 10°C(50°F); 11 °C; 51.8 °F
• Density: 0.838; 0.838 g/mL at 25 °C(lit.)
• Refractive Index: 1.4710; n20/D 1.471(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36; 11-36-65
• Safety Statements: 16-26; 16-26-29-33-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H319; H225-H319
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P305 + P351 + P338
• RID/ADR: UN 3295 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 97%, stab. with 0.01% BHT
• Empirical Formula (Hill Notation): C7H10

DETAILS

MP Biomedicals - 05208472

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W508101

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle