3,7-dimethylocta-1,6-dien-3-ol

• ChemBase ID: 104247
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(=CCCC(C)(O)C=C)C
• Canonical SMILES: C=CC(CCC=C(C)C)(O)C
• InChI: InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
• InChIKey: CDOSHBSSFJOMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,6-dien-3-ol; (3R)-3,7-dimethylocta-1,6-dien-3-ol
• IUPAC Traditional name: linalool, (+-)-; (+-)-linalool; (-)-linalool
• Synonyms: (-)-Linalool; (-)-Linalool; (R)-(-)-3,7-Dimethyl-1,6-octadien-3-ol; L-Linalool; 2,6-DIMETHYL-2,7-OCTADIEN-6-OL; 3,7-dimethylocta-1,6-dien-3-ol; 3,7-Dimethyl-1,6-octadien-3-ol; DL-3,7-Dimethyl-3-hydroxy-1,6-octadiene; (±) LINALOOL; L-LINALOOL; Linalool; (±)-3,7-Dimethyl-1,6-octadien-3-ol; (±)-3,7-Dimethyl-3-hydroxy-1,6-octadiene; Linalool; (-)-芳樟醇; (-)-芳樟醇; (R)-(-)-3,7-二甲基-1,6-辛二烯-3-醇; L-芳樟醇; 里哪醇; (±)-二甲基-1,6-辛二烯-3-醇; (±)-3,7-二甲基-3-羟基-1,6-辛二烯; 芳樟醇

Database IDs

• CAS Number: 126-91-0; 78-70-6
• EC Number: 201-134-4; 204-811-2
• MDL Number: MFCD00135469; MFCD00008906
• Beilstein Number: 1721487; 1721488
• Merck Index: 145495
• PubChem SID: 24896318; 162092458; 24901212; 24882195; 24886737; 24901213; 24882194
• PubChem CID: 6549
• CHEBI ID: 17580
• CHEMBL: 25306
• Chemspider ID: 13849981
• FEMA ID: 2635
• Unique Ingredient Identifier: D81QY6I88E
• Wikipedia Title: Linalool
• Council of Europe Number: 61
• Flavis Number: 2.013

CALCULATED PROPERTIES

• Acid pKa: 18.459389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6474924
• LogD (pH = 7.4): 2.6474924
• Log P: 2.6474924
• Molar Refractivity: 50.2066 cm^3
• Polarizability: 19.314552 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.589 g/l in water
• Melting Point: < -20 °C
• Boiling Point: 194-197 °C/720 mmHg(lit.); 198 °C(lit.); 198–199 °C; 199 °C at 1013 hPa; 199°C; 199-200°C
• Flash Point: 168.8 °F; 172.4 °F; 55 °C; 76 °C; 76°C(168°F); 78 °C
• Auto Ignition Point: 235 °C
• Density: .868 g/cm^3 at 20 °C; 0.858 – 0.868 g/cm^3; 0.862 g/mL at 20 °C(lit.); 0.865; 0.87 g/mL at 25 °C(lit.)
• Refractive Index: 1.4620; n20/D 1.4615(lit.); n20/D 1.462; n20/D 1.462(lit.)
• Vapor Pressure: .1 hPa at 20 °C; 0.17 mmHg ( 25 °C)
• Optical Rotation: [α]20/D -18±3°, neat; [α]20/D -19.8°, neat; [α]20/D -20±2°, neat
• Organoleptic: floral; woody; lemon; orange; floral; citrus; sweet

Safety Information

• Storage Condition: 0°C
• RTECS: RG5775000; RG5800000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 1; 3
• Risk Statements: 36/37/38; R:10-36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-36/37; 26-37; S:16-20-25-26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  2

  1

  0
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥80%; ≥95.0% (GC); ≥95.0% (sum of enantiomers, GC); ≥97%; ≥98.0% (sum of enantiomers, GC); ≥99.0% (GC); 95%; 97%
• Grade: analytical standard; analytical standard, for terpene analysis; FG; Halal; Kosher; natural; NI; purum
• Description: Racemic
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)(OH)CH=CH2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05215000

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155235

(DL-3,7-Dimethyl-3-hydroxy-1,6-octadiene) Purity: 95% min. 1 ml = Approx. 0.86 g

MP Biomedicals - 05208375

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W263508

Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in comp drum

Sigma Aldrich - L2602

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 62139

Packaging
25, 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. 62139.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W263516

Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
9 kg in poly drum

Sigma Aldrich - 51782

General description
Certan Vial