1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene

• ChemBase ID: 107319
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC(=C)C1CCC(=CC1)C
• Canonical SMILES: CC1=CCC(CC1)C(=C)C
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
• InChIKey: XMGQYMWWDOXHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
• IUPAC Traditional name: limonene, (+)-
• Synonyms: DIPENTENE; (±)-Limonene; p-Mentha-1,8-diene; Dipentene; (±)-p-Mentha-1,8-diene; Dipentene, tech.; 4-isopropenyl-1-methylcyclohexene; 4-isopropenyl-1-methylcyclohexene; Racemic: DL-limonene; dipentene; Limonene; (±)-柠檬烯; 对薄荷-1,8-二烯; 双戊烯; 二戊烯, tech.

Database IDs

• CAS Number: 5989-27-5; 138-86-3
• EC Number: 205-341-0
• MDL Number: MFCD00062992
• Beilstein Number: 3587825
• Merck Index: 145493
• PubChem SID: 24902101; 162093195; 24866647; 24860056
• PubChem CID: 22311
• CHEBI ID: 15384
• CHEMBL: 449062
• Chemspider ID: 20939
• KEGG ID: D00194
• Unique Ingredient Identifier: GFD7C86Q1W
• Wikipedia Title: Limonene
• Flavis Number: 1.001

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2198126
• LogD (pH = 7.4): 3.2198126
• Log P: 3.2198126
• Molar Refractivity: 46.4803 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

• Apperance: Liquid
• Melting Point: 69 - 71°C; -74.35°C; -95.5°C
• Boiling Point: 170-180 °C(lit.); 170-180°C; 175°C; 176°C
• Flash Point: 109.4 °F; 43 °C; 43°C(109°F); 50 °C
• Auto Ignition Point: 458 °F
• Density: 0.84 g/ml; 0.8411 g/cm3; 0.85; 0.86 g/mL at 20 °C(lit.)
• Refractive Index: 1.474; n20/D 1.473; n20/D 1.473(lit.)
• Vapor Pressure: 1 mmHg ( 20 °C)
• Vapor Density: >4.7 (80 °C, vs air)
• Hydrophobicity(logP): 4.352

Safety Information

• RTECS: OS8100000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2052; UN2052
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-38-43-50/53; R:10-38-43-50/53; R10 R38 R43 R50/53
• Safety Statements: 24-37-60-61; S:24-37-60-61; S2 S24 S37 S60 S61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  2

  1

  0
• Explode Limits: 0.7-6.1 %, 150 °F
• GHS Hazard statements: H226-H315-H317-H410; H226-H400-H410-H315-H317
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2052 3/PG 3

Product Information

• Purity: 95%
• Grade: Kosher; technical; technical grade
• Empirical Formula (Hill Notation): C10H16

DETAILS

MP Biomedicals - 05203318

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W524905

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

Sigma Aldrich - 334111

Other Notes
Contains a mixture of terpenes
Packaging
1, 4 L in glass bottle
18 L in steel drum