7-hydroxy-3,7-dimethyloctanal

• ChemBase ID: 109019
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CC(CCCC(C)(C)O)CC=O
• Canonical SMILES: O=CCC(CCCC(O)(C)C)C
• InChI: InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
• InChIKey: WPFVBOQKRVRMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,7-dimethyloctanal
• IUPAC Traditional name: hydroxycitronellal
• Synonyms: 7-Hydroxy-3,7-dimethyloctanal; Citronellal hydrate; 7-Hydroxycitronellal; Hydroxycitronellal; HYDROXYCITRONELLAL; 7-HYDROXY-3,7-DIMETHYL OCTANAL; 羟基香茅醛

Database IDs

• CAS Number: 107-75-5
• EC Number: 203-518-7
• MDL Number: MFCD00014681
• PubChem SID: 162094649; 24901168; 24888064
• PubChem CID: 7888
• FEMA ID: 2583
• Council of Europe Number: 100
• Flavis Number: 5.012

CALCULATED PROPERTIES

• Acid pKa: 16.139305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6443406
• LogD (pH = 7.4): 1.6443408
• Log P: 1.6443408
• Molar Refractivity: 50.2835 cm^3
• Polarizability: 19.838017 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 257 °C(lit.)
• Density: 0.92 g/mL at 20 °C(lit.); 0.923 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)
• Organoleptic: lily; sweet

Safety Information

• RTECS: RG7850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41; 38-41-43; R:36
• Safety Statements: 26-36/37; 26-39; S:26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H315-H317-H319; H315-H318
• GHS Precautionary statements: P280-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: ≥95%; ≥95.0% (GC)
• Empirical Formula (Hill Notation): C10H20O2

DETAILS

MP Biomedicals - 05224939

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209555

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W258318

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
5, 10 kg in poly drum