Basic information
- CAS
40617-58-1- Standard SMILES
CCCCC(O)CC- InChIKey
RZKSECIXORKHQS-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 3-Heptanol
- IUPAC
- heptan-3-ol
- English name
- 3-HEPTANOL
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
heptan-3-ol3-HEPTANOL589-82-23-HydroxyheptaneButyl ethyl carbinolEthyl butyl carbinol1-Ethyl-1-pentanolFEMA No. 3547DL-3-HeptanolNSC 2586EINECS 209-661-112YBT48HMK
Show more names
FEMA 3547ALCOHOL C7Heptanol-33-Heptyloln-Heptan-3-ol3-Heptanol>(¨¤)-3-Heptan
BRN 1719067AI3-21994NSC-25863-HEPTANOL [FHFI]DTXSID508622514-01-00-01741 (Beilstein Handbook Reference)3HydroxyheptanenButyl ethyl carbinol
Database identifiers
- CAS
40617-58-1、589-82-2- PubChem CID
- 11520
- DTXSID
DTXSID50862251- ChEMBL
CHEMBL452729- ChEBI
CHEBI:179170- UNII
- 12YBT48HMK
- EC Number
- 209-661-1
- Nikkaji
- J54.004H
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
- 43
Experimental & physicochemical properties
Density0.815-0.821
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point66 °C (20 mm Hg)
Vapor Pressure0.74 [mmHg]
Refractive Index1.42
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
colourless oily liquid with a powerful, herbaceous odour
Kovats Retention Index
884；877.9；883.8；882；882；885；885；886；886；886；886；881；883.4；877；877；876
892.1；861；876；909.9；877；877
1306；1280；1284；1286；1312；1290；1282；1290；1292
Physicochemical properties
- Melting point
- -70 °C · -70°C
- Boiling point
- 66 °C/20 · 66 °C/20 mmHg (lit.)
- Density
- 0.821 g/mL · 0.821 g/mL at 20 °C 0.818 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.421(lit.)
- FEMA
- 3547 · 3547 | 3-HEPTANOL
- FLAVIS Number
- 2.044 · 02.044 | Heptan-3-ol
- Flash point
- 130 °F · 130 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Methanol (Sparingly)
- pka
- 15.31 · 15.31±0.20(Predicted)
- color
- Colorless to Almost colorless
- Odor
- 1 % · at 1.00 % in dipropylene glycol. powerful herbal
- Odor Type
- herbal
- biological source
- synthetic
- Water Solubility
- 3.984 g/L · 3.984g/L(25 ºC)
- JECFA Number
- 286 · 286
- BRN
- 1719067 · 1719067
- Henry's Law Constant
- 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 6.86 · 6.8600000000000003
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
- InChIKey
- RZKSECIXORKHQS-UHFFFAOYSA-N
- SMILES
- CCCCC(O)CC
- LogP
- 2.29 · 2.29
- CAS DataBase Reference
- 589 · 589-82-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 3 · 3-HEPTANOL
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 12 YBT48HMK · 12YBT48HMK
- EPA Substance Registry System
- 3 · 3-Heptanol (589-82-2)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H302
- Precautionary statements
- 210 · P210-P301+P312+P330
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 23 · 23-24/25
- RIDADR
- 1987 · UN 1987 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 3150000 · MJ3150000
- TSCA
- TSCA listed
- HS Code
- 2905.19 · 2905.19.9090
- HazardClass
- 3 · 3
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 3
- Toxicity
- 50 was · The acute oral LD50 was reported as 4.3 g/kg and 6 g/kg in mice and as 3.25 g/kg in rats . The acute dermal LD50 in rabbits was reported as > 5 g/kg . The acute inhalation LC 50 in mice was reported as 6.6 mg/litre
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1694 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 3-Heptanol
3-Heptanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary
Causes ataxia, irritability, and dyspnea in dermal lethal-dose studies of rabbits and oral lethal-dose studies of mice and rats; Causes other changes to organs (kidney, lungs, and liver) and optic nerve neuropathy in repeated-dose inhalation studies (species not specified); [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (> 99.9%)；Acute Tox. 4 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Regulatory information
Regulatory Information
Chemical: 3-Heptanol
3-Heptanol: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MJ3150000
- ridadr
- UN 1987 3/PG 3
- hs_code
- 2905.19.9090
- Toxicity
- The acute oral LD50 was reported as 4.3 g/kg and 6 g/kg in mice and as 3.25 g/kg in rats . The acute dermal LD50 in rabbits was reported as > 5 g/kg . The acute inhalation LC 50 in mice was reported as 6.6 mg/litre
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 23-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
- P210-P301+P312+P330
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Heptanol: ACTIVE
Applications
Description3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste. May be prepared through catalytic hydrogenation of ethyl-n-butyl ketone.
OccurrenceReported found in banana, papaya, French fried potato, peppermint oil, butter, fried or grilled beef, cognac, coffee, peated malt and rooibus tea (Aspalathius linearis)
UsesFlotation frother, solvent and diluent in organic coatings, intermediates.
Uses3-Heptanol can be used:As a solvent to form microenvironments around single-walled carbon nanotubes.To prepare substituted pyrimidine derivatives as C1 domain-targeted isophthalate analogs to study their binding affinities towards PKCαisoform.As a building block to synthesize 4-(3-adamantan-1-yl-ureido)-butyric acid and cyclohexanecarboxylic acid derivatives as sEH inhibitors.
General Description3-Heptanol is the main biotransformation product of n-heptane.
Preparation methods
PreparationBy catalytic hydrogenation of ethyl-n-butyl ketone.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
南京迪恩赛尔生物科技有限公司19951952469 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
石家庄琪跃化工有限公司15369111890 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
泰安嘉岳生物化工有限公司15318151873 13561760680 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
湖北赛恩斯化工有限公司15994282563 15994282563 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
上海博熠生物医药科技有限公司021-021-54331997 18321536537 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
武汉欣扬瑞和化学科技有限公司13720181483 13720181483 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
湖北中隆康盛精细化工有限公司027-027-83850368 18140587623 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Additional notes
DefinitionChEBI: Heptan-3-ol is a secondary alcohol.
Related reactions
7 records
Compound notes
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