Basic information
- CAS
1247790-47-1- Standard SMILES
CC(C)CCC(C)C(C)O- InChIKey
NTDKHABICKZMPG-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Names & identifiers
- Preferred name
- 2-Heptanol, 3,6-dimethyl-
- IUPAC
- 3,6-dimethylheptan-2-ol
Names & synonyms
3,6-dimethylheptan-2-ol1247790-47-12-Heptanol, 3,6-dimethyl-DTXSID90889280EC 801-829-8RefChem:472819DTXCID901028543801-829-8SCHEMBL1657177NTDKHABICKZMPG-UHFFFAOYSA-NAKOS011020298NS00008891
Show more names
EN300-1637395
Database identifiers
- CAS
1247790-47-1- PubChem CID
- 19871663
- DTXSID
DTXSID90889280- EC Number
- 801-829-8
- Nikkaji
- J3.745.672A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 78.8
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-_Heptanol, 3,_6-_dimethyl-) -> IFRA transparency List
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Heptanol, 3,6-dimethyl-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 3,6-dimethylheptan-2-ol (EC: 801-829-8)
Hazard Classes and CategoriesSkin Sens. 1B (100%)
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Heptanol, 3,6-dimethyl-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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