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

• ChemBase ID: 107600
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC(=C)[C@H]1CCC(=CC1)C
• Canonical SMILES: CC1=CC[C@H](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/t10-/m1/s1
• InChIKey: XMGQYMWWDOXHJM-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
• IUPAC Traditional name: (-)-limonene
• Synonyms: (-)-p-Mentha-1,8-diene; (-)-Carvene; (S)-4-Isopropenyl-1-methyl cyclohexene; (S)-(-)-Limonene; (S)-(-)-4-Isopropenyl-1-methylcyclohexene; L-LIMONENE; (R)-(+)-4-Isopropenyl-1-methylcyclohexene; (+)-p-Mentha-1,8-diene; (R)-(+)-Limonene; (-)-对薄荷-1,8-二烯; (-)-香芹烯; (S)-4-异丙烯基-1-甲基环己烯; (S)-(-)-柠檬烯; (R)-(+)-柠檬烯

Database IDs

• CAS Number: 5989-27-5; 5989-54-8
• EC Number: 227-815-6; 227-813-5
• MDL Number: MFCD00062991; MFCD00001558
• Beilstein Number: 2204754; 2323991
• Merck Index: 145493
• PubChem SID: 24853063; 24882192; 162094071; 24882191; 24902017
• PubChem CID: 439250
• Flavis Number: 1.046

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

• Melting Point: -74°C
• Boiling Point: 175-177 °C(lit.); 175-177°C; 176°C; 177-178°C
• Flash Point: 109.4 °F; 43 °C; 48°C(118°F)
• Density: 0.84 g/ml; 0.841; 0.844; 0.844 g/mL at 25 °C(lit.)
• Refractive Index: 1.4720; 1.4730; n20/D 1.471(lit.); n20/D 1.473
• Vapor Pressure: <3 mmHg ( 14.4 °C); 1 mmHg ( 20 °C)
• Vapor Density: 4.7 (vs air)
• Optical Rotation: [α]19/D -94°, c = 10 in ethanol; [α]20/D -90 to -61°, neat (angular); [α]20/D -90±5°, c = 10% in ethanol; [α]20/D -94±4°, c = 10% in ethanol; +115 (c=10 in ethanol); -90 (c=10 in ethanol)
• Organoleptic: herbaceous; camphoraceous; minty

Safety Information

• RTECS: GW6360000; OS8350000
• 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
• Safety Statements: 24-37-60-61; S:24-37-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• Explode Limits: 6.1 %
• 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
• Regulation Compliance: FCC; FDA 21 CFR (182.60)

Product Information

• Purity: ≥95%; ≥95.0% (sum of enantiomers, GC); ≥99.0% (sum of enantiomers, GC); 96%; 97%; 97%, stab.
• Grade: analytical standard, for terpene analysis; Kosher; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16

DETAILS

MP Biomedicals - 05204300

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W504505

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

Sigma Aldrich - 218367

Packaging
50, 250 g in glass bottle

REFERENCES

• Chiral building block. Biodegradable solvent.