(1s,3r,5R,7S)-3-(hydroxymethyl)adamantan-1-ol

• ChemBase ID: 140333
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: C1[C@@H]2C[C@@]3(C[C@H]1C[C@](C2)(C3)O)CO
• Canonical SMILES: OC[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O
• InChI: InChI=1S/C11H18O2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9,12-13H,1-7H2/t8-,9+,10+,11-
• InChIKey: FORAJDRXEYKDFJ-CKIJPRSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3r,5R,7S)-3-(hydroxymethyl)adamantan-1-ol
• IUPAC Traditional name: (1s,3r,5R,7S)-3-(hydroxymethyl)adamantan-1-ol
• Synonyms: 1-Hydroxy-3-adamantylmethanol; 3-Hydroxytricyclo[3.3.1.13,7]decane-1-methanol; 3-(Hydroxymethyl)-1-adamantol; 1-羟基-3-金刚烷甲醇; 3-羟基三环[3.3.1.13,7]癸烷-1-甲醇; 3-羟基-1-金刚烷甲醇

Database IDs

• CAS Number: 38584-37-1
• MDL Number: MFCD03105096
• PubChem SID: 162234577; 24885523
• PubChem CID: 24721617

CALCULATED PROPERTIES

• Acid pKa: 14.585873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5921053
• LogD (pH = 7.4): 0.59210527
• Log P: 0.5921053
• Molar Refractivity: 50.1279 cm^3
• Polarizability: 20.04532 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H18O2

DETAILS

Sigma Aldrich - 679968

Packaging
1 g in glass bottle