Basic information
- CAS
589-55-9- Standard SMILES
CCCC(O)CCC- InChIKey
YVBCULSIZWMTFY-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Overview
Heptan-4-ol is a secondary alcohol that is heptane substituted by a hydroxy group at position 4. It has a role as a plant metabolite, a fungal metabolite and a rat metabolite. It is a heptanol and a secondary alcohol.
Names & identifiers
- Preferred name
- 4-Heptanol
- IUPAC
- heptan-4-ol
- English name
- 4-Heptanol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
4-HEPTANOL589-55-9Heptan-4-olDipropylcarbinol4-Heptyl AlcoholYG7B8091BPNSC-8695DTXSID1060429RefChem:1113614209-651-7MFCD00021934di-n-Propylcarbinol
Show more names
Heptane-4-ol4-Heptanol>4-HEPTANOL 97%4-Heptanol,93%4-Heptanol,99%4-HEPTANOL 98+%
UNII-YG7B8091BPHeptanol-4NSC86954-?HeptanolNSC 8695n-Heptan-4-olEINECS 209-651-7CH3(CH2)2CHOH(CH2)2CH3
Database identifiers
- CAS
589-55-9- PubChem CID
- 11513
- DTXSID
DTXSID1060429- ChEBI
CHEBI:165516- UNII
- YG7B8091BP
- EC Number
- 209-651-7
- Nikkaji
- J95.498E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 37.7
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
LogP2.22
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -41.5 °C · -41.5 °C
- Boiling point
- 156 °C · 156 °C
- Density
- 0.81 · 0.81
- refractive index
- 1.4175 · 1.4175-1.4215
- Flash point
- 48 °C · 48 °C
- storage temp.
- Flammables area
- form
- Liquid
- pka
- 15.31 · 15.31±0.20(Predicted)
- color
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4-Heptanol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn eye irritant; [Alfa Aesar MSDS]
Peroxide Forming Chemical
4-Heptanol
B: Compounds that form peroxides on concentration (distillation/evaporation)
1 samples, 30 ppm Peroxide; > 1 yr
Kelly
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- tsca
- TSCA listed
- ridadr
- UN 1987 3/PG III
- hs_code
- 29051900
- risk_code
- 36-10
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Heptanol: ACTIVE
Applications
Uses4-heptanol has been suggested for use in perfume compositions to support floral notes, mainly with Terpineol and other low-cost ingredients for masking odors and industrial fragrances.
Upstream & downstream products
Downstream products
Suppliers80 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
泰州葛林美克医药科技有限公司15366892466 · [email protected]
Related reactions
19 records
Compound notes
Loading…