3,5,7-Trimethyladamantane-1-carboxylic acid
Basic information
- CAS
15291-66-4- Standard SMILES
CC12CC3(C)CC(C)(C1)CC(C(=O)O)(C2)C3- InChIKey
DHIIUPVOLLOORM-UHFFFAOYSA-N- Molecular formula
- C14H22O2
- Average molar mass
- 222.32 g/mol
- Monoisotopic mass
- 222.16197994
Names & identifiers
- Preferred name
- 3,5,7-Trimethyladamantane-1-carboxylic acid
- IUPAC
- 3,5,7-trimethyladamantane-1-carboxylic acid
- English name
- 3,5,7-Trimethyladamantane-1-carboxylic acid
- Molecular formula
- C14H22O2
- Molecular weight
- 222.32
Names & synonyms
3,5,7-trimethyladamantane-1-carboxylic acid15291-66-4DTXSID80384350RefChem:271411DTXCID50335374838-412-5MFCD00187581tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, 3,5,7-trimethyl-3,5,8-trimethyladamantanecarboxylic acidMaybridge4_0005761,3,5-trimethyladamantane-7-carboxylic acidOprea1_014931
Show more names
AKOS BC-0553AKOS BBS-00006252tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, 3,5,7-trimTricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3,5,7-trimethyl-
SCHEMBL301039SCHEMBL6227662CHEMBL4520997DHIIUPVOLLOORM-UHFFFAOYSA-NHMS1522K04ALBB-013716SBB042347AKOS000270698
Database identifiers
- CAS
15291-66-4- PubChem CID
- 2802268
- DTXSID
DTXSID80384350- ChEMBL
CHEMBL4520997- EC Number
- 838-412-5
- Nikkaji
- J911.490D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 139 · 139-141 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 334.8 · 334.8±10.0 °C(Predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- pka
- 4.89 · 4.89±0.70(Predicted)
- form
- solid
- InChI
- 1S/C14H22O2/c1-11-4-12(2)6-13(3,5-11)9-14(7-11,8-12)10(15)16/h4-9H2,1-3H3,(H,15,16)/t11-,12+,13-,14-
- InChIKey
- DHIIUPVOLLOORM-YXSUXZIUSA-N
- SMILES
- OC(C1(C[C@]23C)C[C@](C2)(C)C[C@](C3)(C)C1)=O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H335-H315
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
1 records
Compound notes
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