(2Z)-3,7-dimethylocta-2,6-dien-1-ol

• ChemBase ID: 128577
• 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/b10-7-
• InChIKey: GLZPCOQZEFWAFX-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3,7-dimethylocta-2,6-dien-1-ol
• IUPAC Traditional name: nerol
• Synonyms: Nerol; cis-3,7-Dimethyl-2,6-octadien-1-ol; Nerol; (Z)-3,7-Dimethylocta-2,6-dien-1-ol; 橙花醇; 顺式-3,7-二甲基-2,6-辛二烯-1-醇; 橙花醇

Database IDs

• CAS Number: 106-25-2
• EC Number: 203-378-7
• MDL Number: MFCD00063204
• Beilstein Number: 1722455
• PubChem SID: 162222884; 24856300; 24901316
• PubChem CID: 643820
• CHEBI ID: 29452
• CHEMBL: 452683
• Chemspider ID: 558917
• FEMA ID: 2770
• KEGG ID: C09871
• Unique Ingredient Identifier: 38G5P53250
• Wikipedia Title: Nerol
• Council of Europe Number: 2018
• Flavis Number: 2.058

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

• Boiling Point: 103-105 °C/9 mmHg(lit.); 224-225 °C at 745 mmHg
• Flash Point: 107 °C; 224.6 °F
• Density: 0.876 g/mL at 25 °C(lit.); 0.881 g/cm^3
• Refractive Index: n20/D 1.474(lit.)
• Organoleptic: citrus

Safety Information

• RTECS: RG5840000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%; 97%
• Grade: Kosher; NI
• Biological Source: from synthetic
• Origin: China origin
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)=CHCH2OH

DETAILS

Sigma Aldrich - W277002

Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
4, 9 kg in poly drum

Sigma Aldrich - 268909

Packaging
5, 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. 268909.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.