Basic information
- CAS
10042-59-8- Standard SMILES
CCCCCC(CO)CCC- InChIKey
YLQLIQIAXYRMDL-UHFFFAOYSA-N- Molecular formula
- C10H22O
- Average molar mass
- 158.28 g/mol
- Monoisotopic mass
- 158.16706532
Names & identifiers
- Preferred name
- 2-Propyl-1-heptanol
- IUPAC
- 2-propylheptan-1-ol
- English name
- 2-Propyl-1-heptanol
- Molecular formula
- C10H22O
- Molecular weight
- 158.28
Names & synonyms
2-Propylheptan-1-ol10042-59-82-PROPYL-1-HEPTANOL2-Propylheptanol1-Heptanol, 2-propyl-2-Propylheptyl AlcoholDTXSID9029302BRN 1361442ROZ1V94YZKAI3-25311EINECS 233-126-1DTXCID309302
Show more names
2-PHPHO2-propyl-1-heptano2-propylheptane-1-ol
EC 233-126-14-01-00-01827 (Beilstein Handbook Reference)RefChem:4832632-n-Propyl-1-HeptanolMFCD00046768UNII-ROZ1V94YZK2-propyl heptanolCAS-10042-59-8
Database identifiers
- CAS
10042-59-8- PubChem CID
- 24847
- DTXSID
DTXSID9029302- ChEMBL
CHEMBL3186950- UNII
- ROZ1V94YZK
- EC Number
- 233-126-1
- Nikkaji
- J49.364C
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 71.3
Experimental & physicochemical properties
Physical DescriptionLiquid; CBI
Physicochemical properties
- Melting point
- -1.53 °C · -1.53°C (estimate)
- Boiling point
- 213.4 °C · 213.4°C (estimate)
- Density
- 0.828 · 0.8280
- vapor pressure
- 2 Pa · 2Pa at 25℃
- refractive index
- 1.436 · 1.4360
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 15.09 · 15.09±0.10(Predicted)
- color
- Colourless
- Water Solubility
- Insoluble in water. Miscible with most common organic solvents.
- Henry's Law Constant
- 3.3 · 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
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
This chemical does not meet GHS hazard criteria for 16.7% (37 of 222) of reports.
Warning
H315 (77.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 222 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
1-Heptanol, 2-propyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Heptanol, 2-propyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 2-propylheptan-1-ol (EC: 233-126-1)
1-Heptanol, 2-propyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (77.5%)
Safety data
- tsca
- TSCA listed
- rtecs
- MJ4800000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesPlasticizer
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1-Heptanol, 2-propyl-: ACTIVE
Applications
Uses2-Propyl-1-heptanol (cas# 10042-59-8) is a compound useful in organic synthesis.
Preparation methods
Preparation2-Propyl Heptanol (2-PH) is the precursor to Di-propylheptylphthalate (DPHP): a similar component to Di-ethylhexylphthalate (DEHP) and Di-octyl-phtalate (DOP) which is made from 2-Ethyl Hexanol (2-EH). It is produced from the hydroformylation ("oxo synthesis") of C4 alkenes followed by hydrogenation of the resulting aldehyde. The production route is similar to that for 2-Ethylhexanol.
Upstream & downstream products
Upstream raw materials
Related reactions
20 records
Compound notes
Loading…