Basic information
- CAS
5001-18-3- Standard SMILES
OC12CC3CC(C1)CC(O)(C3)C2- InChIKey
MOLCWHCSXCKHAP-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Names & identifiers
- Preferred name
- 1,3-Adamantanediol
- IUPAC
- adamantane-1,3-diol
- English name
- 1,3-Adamantanediol
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
1,3-Adamantanediol5001-18-3DTXSID30198181RefChem:412812DTXCID60120672677-075-7Adamantane-1,3-diol1,3-DihydroxyadamantaneTricyclo[3.3.1.13,7]decane-1,3-diol(1s,3s,5s,7s)-adamantane-1,3-dioltricyclo[3.3.1.1~3,7~]decane-1,3-diolMFCD00154013
Show more names
AdamantanediolAKOS BC-04701,3-ADMANTANE1,3-Adamantadioladamantane-1,2-diol1,3-Dihydroxyadamant
1,3-Adamantandiol1,3-Adamantandiol; 1,3-Dihydroxyadamantane;1,3-DihydroxyadamanataneVildagliptin Impurity 18adamantan-1,3-diol1,3-adamantane diol1,3-adamantane-diol1,3-Adamantanediol #
Database identifiers
- CAS
5001-18-3- PubChem CID
- 573829
- DTXSID
DTXSID30198181- EC Number
- 677-075-7
- Nikkaji
- J80.937C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Melting point
- 260 °C · ~260 °C
- Boiling point
- 320.4 · 320.4±10.0 °C(Predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14 · 14+-.0.40(Predicted)
- color
- White to Off-White
- BRN
- 7013501 · 7013501
- InChI
- InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
- InChIKey
- MOLCWHCSXCKHAP-UHFFFAOYSA-N
- SMILES
- C12(O)CC3CC(CC(O)(C3)C1)C2
- CAS DataBase Reference
- 5001 · 5001-18-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29061990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501
Chemistry & industry
Applications
Uses1,3-Adamantanediol is used in the synthesis of novel dimethacrylate as possible dental monomers for dental resin mixtures.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
52 records
Compound notes
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