Basic information
- CAS
4938-52-7- Standard SMILES
C=CC(O)CCCC- InChIKey
PZKFYTOLVRCMOA-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Overview
1-Hepten-3-ol is a secondary alcohol.
Names & identifiers
- Preferred name
- 1-Hepten-3-OL
- IUPAC
- hept-1-en-3-ol
- English name
- 1-HEPTEN-3-OL
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
1-HEPTEN-3-OL4938-52-7hept-1-en-3-olNSC 937971-vinylpentanolEINECS 225-579-939TWV35509AI3-28621NSC-93797FEMA NO. 4129DTXSID20863472RefChem:432941
Show more names
FEMA 4129HEPT-1-ENE-3-OL1-Hepten-3-ol 97%1-Hepten-3-ol,98%TIMTEC-BB SBB0087781-HEPTEN-3-OL 97+%
(+-)-1-Hepten-3-olDTXCID008120891-HEPTEN-3-OL, (+-)-(+-)-1-HEPTEN-3-OL [FHFI]heptene-1-ol-3UNII-39TWV35509MFCD00021940NSC93797
Database identifiers
- CAS
4938-52-7- PubChem CID
- 21057
- DTXSID
DTXSID20863472- ChEBI
CHEBI:229317- UNII
- 39TWV35509
- EC Number
- 225-579-9
- Nikkaji
- J99.911C
Properties
Computed structural properties
- XLogP
- 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
- 59.4
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.831-0.835
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in hexane and diethylether
Soluble (in ethanol)
Boiling Point153-154 °C
Refractive Index1.430-1.437
Physical DescriptionColourless liquid; Green strong aroma at high concentration but fatty buttery aroma at low dilution
Physicochemical properties
- Melting point
- 26 °C · 26°C (estimate)
- Boiling point
- 153 · 153-156 °C (lit.)
- Density
- 0.836 g/mL · 0.836 g/mL at 20 °C 0.836 g/mL at 25 °C (lit.)
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, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1418 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1-Hepten-3-ol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Hepten-3-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1987 3/PG 3
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1-Hepten-3-ol: ACTIVE
Applications
OccurrenceReported found in banana, beer, patchouli oil, China (0.01%), green pepper and red pepper
Uses1-Hepten-3-ol may be used as an analytical standard for the determination of the analyte in meat products, packaged vegetables, food products, wine, and fruit samples by gas chromatography (GC) based techniques.
General Description1-Hepten-3-ol, an allylic alcohol, belongs to the class of volatile organic compounds (VOCs). It is commonly detected as a constituent of Hyacinthus orientalis L. flowers.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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