4,8a-dimethyl-decahydronaphthalen-4a-ol

• ChemBase ID: 130551
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: CC1CCCC2(C1(CCCC2)O)C
• Canonical SMILES: CC1CCCC2(C1(O)CCCC2)C
• InChI: InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
• InChIKey: JLPUXFOGCDVKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8a-dimethyl-decahydronaphthalen-4a-ol
• IUPAC Traditional name: geosmin
• Synonyms: (±)-Geosmin; 2β,6α-Dimethylbicyclo[4.4.0]decan-1β-ol; 2β,6α-二甲基二环[4.4.0]癸烷-1β-醇; (±)-土臭味素

Database IDs

• CAS Number: 16423-19-1
• EC Number: 200-659-6
• MDL Number: MFCD00055578
• PubChem SID: 162224829; 24895238; 24724647
• PubChem CID: 1213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1725807
• LogD (pH = 7.4): 3.1725817
• Log P: 3.1725817
• Molar Refractivity: 54.5778 cm^3
• Polarizability: 22.001043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless
• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Irritant (Xi)
• UN Number: 1230
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 36
• Safety Statements: 26; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H319
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97%; ≥97% (GC)
• Empirical Formula (Hill Notation): C12H22O

DETAILS

Sigma Aldrich - G5908

Other Notes
(-)-对映体是甜菜香味的主成分。
包装
1 mL in glass bottle
Quality
甲醇中约 2mg/ml