CAS 2883-45-6 Hepta-1,6-dien-4-ol (HCID 17902)

Overview

1,6-Heptadien-4-ol is a secondary alcohol.

Names & identifiers

Preferred name: Hepta-1,6-dien-4-ol
IUPAC: hepta-1,6-dien-4-ol
English name: 1,6-HEPTADIEN-4-OL
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

Hepta-1,6-dien-4-ol1,6-HEPTADIEN-4-OLEINECS 220-742-0NSC 97509AI3-37263BRN 17369424-01-00-02249 (Beilstein Handbook Reference)DTXSID70870999Hepta1,6dien4olRefChem:783575DTXCID30818675220-742-0

Show more names

4-hepta-1,6-dienol1,6-Heptadien-4-ol,97%1,6-HEPTADIEN-4-OL 97%1,6-Heptadien-4-ol, 97% 5GR1,6-HEPTADIEN-4-OL ISO 9001：2015 REACH

2883-45-61,6-Heptadiene-4-olMFCD00008663diallylcarbinolVD28S33WW8NSC97509NSC-97509UNII-VD28S33WW8

Database identifiers

CAS: 2883-45-6
PubChem CID: 17902
DTXSID: DTXSID70870999
ChEBI: CHEBI:229301
UNII: VD28S33WW8
EC Number: 220-742-0
Nikkaji: J49.271J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 66.5

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionLiquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 151 °C · 151 °C (lit.)
Density: 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.45(lit.)
Flash point: 104 °F · 104 °F
storage temp.: 2 · Inert atmosphere,2-8°C
form: Liquid
color: Clear colorless to light yellow
InChI: InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2
InChIKey: UTGFOWQYZKTZTN-UHFFFAOYSA-N
SMILES: C=CCC(O)CC=C
LogP: 1.911 · 1.911 (est)
CAS DataBase Reference: 2883 · 2883-45-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 28 S33WW8 · VD28S33WW8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 225 · H225
Precautionary statements: 270 · P270-P301+P312-P210
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 1987 · UN 1987 3/PG 3
WGK Germany: 3 · 3
RTECS: 5450000 · MI5450000
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29052990 · 29052990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: MI5450000
ridadr: UN 1987 3/PG 3
hs_code: 29052990
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H225
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P270-P301+P312-P210

Chemistry & industry

Applications · 2 items

Uses1,6-Heptadien-4-ol (monoterpene alcohol) was used as the internal standard in the quantitation and identification of the important aroma components in wine. It was used to study the co- and terpolymerization reactions of carbon monoxide and propene with dicationic biphosphine palladium(II) as the catalyst.

General Description1,6-Heptadien-4-ol can help in synthesizing the derivatives of guanine, adenine, uracil and thymine via Mitsunobu condensation.

Upstream & downstream products

Upstream raw materials

Benzene, [[[1-(2-propen-1-yl)-3-buten-1-yl]oxy]methyl]-4-chloro-2-butenol 1,6-Heptadien-4-ol, 4-formate Zinc, bromo-2-propenyl-Butadiene monoxide 3-butenal Crotonaldehyde (trans predominantly)2-Iodopropane ALLYL IODIDE Allylmagnesium chloride ALLYLMAGNESIUM BROMIDE Allyl chloride

Downstream products

3-Cyclopentene-1-ol

Suppliers69 total

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

23 records

New reaction record

HRID 5685As reactantuspto-grants-1993_09

HRID 162309As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 360007As reactantuspto-grants-1991_03

HRID 541466As reactantuspto-grants-2014_10

HRID 549510As reactantuspto-grants-2011_05

HRID 549511As reactantuspto-grants-2011_05

HRID 825497As productAs reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 893486As reactantuspto-grants-1992_06

Compound notes

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Basic information