Basic information
- CAS
617-29-8- Standard SMILES
CCCC(O)C(C)C- InChIKey
RGRUUTLDBCWYBL-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 2-Methyl-3-hexanol
- IUPAC
- 2-methylhexan-3-ol
- English name
- 2-Methyl-3-hexanol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
2-METHYL-3-HEXANOL617-29-82-Methylhexan-3-ol3-Hexanol, 2-methyl-1-Isopropyl-1-butanol5-Methyl-4-hexanolMFCD0000457703F9K11C7WNSC-91501NSC91501EINECS 210-508-62-Methyl-3-hexanol, 98%
Show more names
2-Methyl-3-hexanol 98%2-Methyl-3-hexanol,98%2-methyl-3-hydroxy-dianiline
SCHEMBL107758UNII-03F9K11C7WSCHEMBL1191532SCHEMBL1377690SCHEMBL3167427SCHEMBL3937159SCHEMBL43980041-ISOPROPYLBUTYL ALCOHOL
Database identifiers
- CAS
617-29-8- PubChem CID
- 12040
- DTXSID
DTXSID90862295- UNII
- 03F9K11C7W
- EC Number
- 210-508-6
- Nikkaji
- J95.493D
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 50.3
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
Flavoring AgentsEU Flavoring substances
Physical DescriptionClear viscous liquid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- -30.45 °C · -30.45°C (estimate)
- Boiling point
- 141 · 141-143 °C765 mm Hg(lit.)
- Density
- 0.821 g/mL · 0.821 g/mL at 25 °C(lit.)
- FLAVIS Number
- 2.177 · 02.177 | 2-Methylhexan-3-ol
- refractive index
- 20 · n20/D 1.421(lit.)
- Flash point
- 105 °F · 105 °F
- storage temp.
- Flammables area
- pka
- 15.17 · 15.17±0.20(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazards SummaryMay cause irritation and CNS depression; [Acros Organics MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- wgk
- 3
- ridadr
- UN 1987 3/PG 3
- hs_code
- 2905.19.9090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3.2
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Applications
Uses2-Methyl-3-hexanol is used in method and device for preparing volatile aroma components in natural products.
Upstream & downstream products
Upstream raw materials
Suppliers28 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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