3,7-dimethylocta-2,6-dien-1-ol

• ChemBase ID: 90531
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: OC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3
• InChIKey: GLZPCOQZEFWAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-ol; (2E)-3,7-dimethylocta-2,6-dien-1-ol
• IUPAC Traditional name: 3,7-dimethyl-2,6-octadien-1-ol; geraniol
• Synonyms: Geraniol; Nerol; Nerol; 2,6-DIMETHYL-2,6-OCTADIEN-8-OL; cis-3,7-Dimethyl-2,6-octadien-1-ol; NEROL; trans-3,7-Dimethyl-2,6-octadien-1-ol; Geraniol; (E)-3,7-Dimethylocta-2,6-dien-1-ol; (E)-3,7-Dimethyl-2,6-octadien-1-ol; Meranol; 橙花醇; 顺式-3,7-二甲基-2,6-辛二烯-1-醇; 橙花醇; 反式-3,7-二甲基-2,6-辛二烯-1-醇; 香叶醇

Database IDs

• CAS Number: 106-25-2; 624-15-7; 106-24-1
• EC Number: 203-377-1; 203-378-7
• MDL Number: MFCD00063204; MFCD00002917
• Beilstein Number: 1722456; 1722455
• Merck Index: 144403; 146475
• PubChem SID: 162077328; 24872318; 24900975; 24900976; 24886265; 24849742
• PubChem CID: 637566
• CHEBI ID: 17447
• CHEMBL: 25719
• Chemspider ID: 13849989
• FEMA ID: 2507
• Unique Ingredient Identifier: L837108USY
• Wikipedia Title: Geraniol
• Council of Europe Number: 60
• Flavis Number: 2.012

CALCULATED PROPERTIES

• Acid pKa: 16.330025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5023832
• LogD (pH = 7.4): 2.5023832
• Log P: 2.5023832
• Molar Refractivity: 51.1821 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: 686 mg/L (20 °C) in water
• Melting Point: -15°C; -15°C
• Boiling Point: 103-105 °C/9 mmHg(lit.); 103-105°C/9mm; 114-115°C/12mm; 225°C; 229- 230°C; 229°C; 229-230 °C(lit.); 229-230°C; 230°C
• Flash Point: 101°C(213°F); 107 °C; 108 °C; 110 °C; 224.6 °F; 226.4 °F; 230 °F; 76°C; 76.6°C; 77°C(171°F)
• Density: 0.87; 0.876 g/mL at 25 °C(lit.); 0.877; 0.879 g/mL at 20 °C(lit.); 0.88 g/ml; 0.884; 0.889 g/cm^3
• Refractive Index: 1.4750; 1.4760; n20/D 1.474; n20/D 1.474(lit.); n20/D 1.478
• Vapor Pressure: ~0.2 mmHg ( 20 °C); 0.02 mm Hg (20°C)
• Vapor Density: 5.31 (vs air)
• Organoleptic: apple; apricot; berry; rose; sweet; fruity; rose; sweet

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• RTECS: RG5830000; RG5840000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 2
• Risk Statements: 36/37/38; 36/38; 36-41-43; 38-41-43-52/53
• Safety Statements: 26; 26-36; 26-36/37; 26-36/37/39-61; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H315-H317-H318; H315-H319-H303; H315-H319-H335; H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338; P280G-P305+P351+P338-P337+P313; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, 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: ≥90% (GC); ≥97%; ≥99.0% (GC); 95+%; 97%; 98%
• Grade: analytical standard, for terpene analysis; FG; Halal; Kosher; natural; NI; technical
• Impurities: <30% β-citronellol
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)=CHCH2OH

DETAILS

MP Biomedicals - 05215653

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155818

(cis-3,7-Dimethyl-2,6-octadien-1-ol) Purity: 98% 1 ml = approx. 0.88 g

MP Biomedicals - 02157184

Purity: 98%
1 ml = approx. 0.88 g

MP Biomedicals - 05205755

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 163333

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W250708

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

Sigma Aldrich - W250716

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W250716.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.